2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate

C94H138ClN30O29P5 — CID 160620994

IUPAC2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate
SMILESCC(C)(C)c1cccc2c1OP(=O)(OCCn1cnc3c(=O)[nH]c(N)nc31)OC2.CCCCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC(C)C(=O)OCCCC.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC(C)C(=O)OCC.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)N(C)CCCCCl)o1.Cc1cccc(C2CCOP(=O)(OCCn3cnc4c(=O)[nH]c(N)nc43)O2)c1
InChIInChI=1S/C22H38N7O7P.C19H28ClN6O5P.C18H30N7O7P.C18H22N5O5P.C17H20N5O5P/c1-5-7-10-35-20(31)15(3)27-37(33,28-16(4)21(32)36-11-8-6-2)14-34-12-9-29-13-24-17-18(29)25-22(23)26-19(17)30;1-14-5-6-15(31-14)11-30-32(28,25(2)8-4-3-7-20)13-29-10-9-26-12-22-16-17(26)23-19(21)24-18(16)27;1-5-31-16(27)11(3)23-33(29,24-12(4)17(28)32-6-2)10-30-8-7-25-9-20-13-14(25)21-18(19)22-15(13)26;1-18(2,3)12-6-4-5-11-9-27-29(25,28-14(11)12)26-8-7-23-10-20-13-15(23)21-17(19)22-16(13)24;1-11-3-2-4-12(9-11)13-5-7-25-28(24,27-13)26-8-6-22-10-19-14-15(22)20-17(18)21-16(14)23/h13,15-16H,5-12,14H2,1-4H3,(H2,27,28,33)(H3,23,25,26,30);5-6,12H,3-4,7-11,13H2,1-2H3,(H3,21,23,24,27);9,11-12H,5-8,10H2,1-4H3,(H2,23,24,29)(H3,19,21,22,26);4-6,10H,7-9H2,1-3H3,(H3,19,21,22,24);2-4,9-10,13H,5-8H2,1H3,(H3,18,20,21,23)
InChIKeyRGRWEAMQHCTIKV-UHFFFAOYSA-N
MW2342.64 g/mol
LogP9.45
Rot. Bonds52

About 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate

2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate (PubChem CID 160620994) has the molecular formula C94H138ClN30O29P5 and a molecular weight of 2342.64 g/mol. Its IUPAC name is 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate
PubChem CID160620994
Molecular FormulaC94H138ClN30O29P5
Molecular Weight2342.64 g/mol
Exact Mass2340.86
IUPAC Name2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate
SMILESCC(C)(C)c1cccc2c1OP(=O)(OCCn1cnc3c(=O)[nH]c(N)nc31)OC2.CCCCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC(C)C(=O)OCCCC.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC(C)C(=O)OCC.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)N(C)CCCCCl)o1.Cc1cccc(C2CCOP(=O)(OCCn3cnc4c(=O)[nH]c(N)nc43)O2)c1
InChIInChI=1S/C22H38N7O7P.C19H28ClN6O5P.C18H30N7O7P.C18H22N5O5P.C17H20N5O5P/c1-5-7-10-35-20(31)15(3)27-37(33,28-16(4)21(32)36-11-8-6-2)14-34-12-9-29-13-24-17-18(29)25-22(23)26-19(17)30;1-14-5-6-15(31-14)11-30-32(28,25(2)8-4-3-7-20)13-29-10-9-26-12-22-16-17(26)23-19(21)24-18(16)27;1-5-31-16(27)11(3)23-33(29,24-12(4)17(28)32-6-2)10-30-8-7-25-9-20-13-14(25)21-18(19)22-15(13)26;1-18(2,3)12-6-4-5-11-9-27-29(25,28-14(11)12)26-8-7-23-10-20-13-15(23)21-17(19)22-16(13)24;1-11-3-2-4-12(9-11)13-5-7-25-28(24,27-13)26-8-6-22-10-19-14-15(22)20-17(18)21-16(14)23/h13,15-16H,5-12,14H2,1-4H3,(H2,27,28,33)(H3,23,25,26,30);5-6,12H,3-4,7-11,13H2,1-2H3,(H3,21,23,24,27);9,11-12H,5-8,10H2,1-4H3,(H2,23,24,29)(H3,19,21,22,26);4-6,10H,7-9H2,1-3H3,(H3,19,21,22,24);2-4,9-10,13H,5-8H2,1H3,(H3,18,20,21,23)
InChIKeyRGRWEAMQHCTIKV-UHFFFAOYSA-N
XLogP9.45
TPSA795.30 Ų
H-Bond Donors14
H-Bond Acceptors49
Rotatable Bonds52
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002342.64
LogP ≤ 59.45
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate?
The IUPAC name of 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate (CID 160620994) is 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate.
What is the SMILES notation for 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate?
The canonical SMILES for 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate is CC(C)(C)c1cccc2c1OP(=O)(OCCn1cnc3c(=O)[nH]c(N)nc31)OC2.CCCCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC(C)C(=O)OCCCC.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC(C)C(=O)OCC.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)N(C)CCCCCl)o1.Cc1cccc(C2CCOP(=O)(OCCn3cnc4c(=O)[nH]c(N)nc43)O2)c1.
What is the InChIKey of 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate?
The InChIKey is RGRWEAMQHCTIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N7O7P.C19H28ClN6O5P.C18H30N7O7P.C18H22N5O5P.C17H20N5O5P/c1-5-7-10-35-20(31)15(3)27-37(33,28-16(4)21(32)36-11-8-6-2)14-34-12-9-29-13-24-17-18(29)25-22(23)26-19(17)30;1-14-5-6-15(31-14)11-30-32(28,25(2)8-4-3-7-20)13-29-10-9-26-12-22-16-17(26)23-19(21)24-18(16)27;1-5-31-16(27)11(3)23-33(29,24-12(4)17(28)32-6-2)10-30-8-7-25-9-20-13-14(25)21-18(19)22-15(13)26;1-18(2,3)12-6-4-5-11-9-27-29(25,28-14(11)12)26-8-7-23-10-20-13-15(23)21-17(19)22-16(13)24;1-11-3-2-4-12(9-11)13-5-7-25-28(24,27-13)26-8-6-22-10-19-14-15(22)20-17(18)21-16(14)23/h13,15-16H,5-12,14H2,1-4H3,(H2,27,28,33)(H3,23,25,26,30);5-6,12H,3-4,7-11,13H2,1-2H3,(H3,21,23,24,27);9,11-12H,5-8,10H2,1-4H3,(H2,23,24,29)(H3,19,21,22,26);4-6,10H,7-9H2,1-3H3,(H3,19,21,22,24);2-4,9-10,13H,5-8H2,1H3,(H3,18,20,21,23).
What are the key properties of 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate?
2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate has a molecular weight of 2342.64 g/mol, XLogP of 9.45, 52 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]-1H-purin-6-one;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 160620994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).