chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium

C80H127ClF2N4O40+4 — CID 163572165

IUPACchloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
SMILESC#CC[N+](C)(CF)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](OCC[N+](C)(C)C2CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](OCC[N+](C)(C)CCl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](OCC[N+](C)(C)CF)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H31FNO10.C21H34NO10.C19H31ClNO10.C19H31FNO10/c1-7-8-23(6,12-22)9-10-28-21-20(32-16(5)27)19(31-15(4)26)18(30-14(3)25)17(33-21)11-29-13(2)24;1-12(23)28-11-17-18(29-13(2)24)19(30-14(3)25)20(31-15(4)26)21(32-17)27-10-9-22(5,6)16-7-8-16;2*1-11(22)27-9-15-16(28-12(2)23)17(29-13(3)24)18(30-14(4)25)19(31-15)26-8-7-21(5,6)10-20/h1,17-21H,8-12H2,2-6H3;16-21H,7-11H2,1-6H3;2*15-19H,7-10H2,1-6H3/q4*+1/t17-,18-,19+,20-,21-,23?;17-,18-,19+,20-,21-;2*15-,16-,17+,18-,19-/m1111/s1
InChIKeyGAHZPKRJRKVSOU-QDKCHADPSA-N
MW1858.33 g/mol
LogP0.87
Rot. Bonds41

About chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium

chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium (PubChem CID 163572165) has the molecular formula C80H127ClF2N4O40+4 and a molecular weight of 1858.33 g/mol. Its IUPAC name is chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium.

Molecular Properties

Compound Namechloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
PubChem CID163572165
Molecular FormulaC80H127ClF2N4O40+4
Molecular Weight1858.33 g/mol
Exact Mass1856.77
IUPAC Namechloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
SMILESC#CC[N+](C)(CF)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](OCC[N+](C)(C)C2CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](OCC[N+](C)(C)CCl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](OCC[N+](C)(C)CF)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H31FNO10.C21H34NO10.C19H31ClNO10.C19H31FNO10/c1-7-8-23(6,12-22)9-10-28-21-20(32-16(5)27)19(31-15(4)26)18(30-14(3)25)17(33-21)11-29-13(2)24;1-12(23)28-11-17-18(29-13(2)24)19(30-14(3)25)20(31-15(4)26)21(32-17)27-10-9-22(5,6)16-7-8-16;2*1-11(22)27-9-15-16(28-12(2)23)17(29-13(3)24)18(30-14(4)25)19(31-15)26-8-7-21(5,6)10-20/h1,17-21H,8-12H2,2-6H3;16-21H,7-11H2,1-6H3;2*15-19H,7-10H2,1-6H3/q4*+1/t17-,18-,19+,20-,21-,23?;17-,18-,19+,20-,21-;2*15-,16-,17+,18-,19-/m1111/s1
InChIKeyGAHZPKRJRKVSOU-QDKCHADPSA-N
XLogP0.87
TPSA494.64 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds41
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001858.33
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium with MolForge

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Related Compounds

chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;dimethyl-[2-oxo-2-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium;dimethyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;dimethyl-prop-2-ynyl-[2-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 163816978
chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 146629317
dimethyl-prop-2-ynyl-[2-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 146629266
dimethyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]azanium
CID 146629433
ethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 163726542
2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl-dimethyl-prop-2-ynylazanium
CID 146629501
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 138563532
(3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate
CID 72821497
[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
CID 147794309
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate
CID 101089484
dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium
CID 146629276
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 170905630

Frequently Asked Questions

What is the IUPAC name of chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium?
The IUPAC name of chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium (CID 163572165) is chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium.
What is the SMILES notation for chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium?
The canonical SMILES for chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium is C#CC[N+](C)(CF)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](OCC[N+](C)(C)C2CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](OCC[N+](C)(C)CCl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](OCC[N+](C)(C)CF)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium?
The InChIKey is GAHZPKRJRKVSOU-QDKCHADPSA-N. The full InChI is InChI=1S/C21H31FNO10.C21H34NO10.C19H31ClNO10.C19H31FNO10/c1-7-8-23(6,12-22)9-10-28-21-20(32-16(5)27)19(31-15(4)26)18(30-14(3)25)17(33-21)11-29-13(2)24;1-12(23)28-11-17-18(29-13(2)24)19(30-14(3)25)20(31-15(4)26)21(32-17)27-10-9-22(5,6)16-7-8-16;2*1-11(22)27-9-15-16(28-12(2)23)17(29-13(3)24)18(30-14(4)25)19(31-15)26-8-7-21(5,6)10-20/h1,17-21H,8-12H2,2-6H3;16-21H,7-11H2,1-6H3;2*15-19H,7-10H2,1-6H3/q4*+1/t17-,18-,19+,20-,21-,23?;17-,18-,19+,20-,21-;2*15-,16-,17+,18-,19-/m1111/s1.
What are the key properties of chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium?
chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium has a molecular weight of 1858.33 g/mol, XLogP of 0.87, 41 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium is sourced from PubChem (CID 163572165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).