2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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

C38H52ClN11O10P2 — CID 167596761

IUPAC2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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
SMILESCC(C)(C)c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)N(C)CCCCCl)o1
InChIInChI=1S/C19H28ClN6O5P.C19H24N5O5P/c1-14-5-6-15(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;1-19(2,3)13-6-4-5-12-9-28-30(26,29-15(12)13)11-27-8-7-24-10-21-14-16(24)22-18(20)23-17(14)25/h5-6,12H,3-4,7-11,13H2,1-2H3,(H3,21,23,24,27);4-6,10H,7-9,11H2,1-3H3,(H3,20,22,23,25)
InChIKeyJEEMZWHMZACUCB-UHFFFAOYSA-N
MW920.30 g/mol
LogP5.71
Rot. Bonds18

About 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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 (PubChem CID 167596761) has the molecular formula C38H52ClN11O10P2 and a molecular weight of 920.30 g/mol. Its IUPAC name is 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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.

Molecular Properties

Compound Name2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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
PubChem CID167596761
Molecular FormulaC38H52ClN11O10P2
Molecular Weight920.30 g/mol
Exact Mass919.31
IUPAC Name2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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
SMILESCC(C)(C)c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)N(C)CCCCCl)o1
InChIInChI=1S/C19H28ClN6O5P.C19H24N5O5P/c1-14-5-6-15(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;1-19(2,3)13-6-4-5-12-9-28-30(26,29-15(12)13)11-27-8-7-24-10-21-14-16(24)22-18(20)23-17(14)25/h5-6,12H,3-4,7-11,13H2,1-2H3,(H3,21,23,24,27);4-6,10H,7-9,11H2,1-3H3,(H3,20,22,23,25)
InChIKeyJEEMZWHMZACUCB-UHFFFAOYSA-N
XLogP5.71
TPSA275.85 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.30
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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)methoxy]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 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)methoxy]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?
The IUPAC name of 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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 (CID 167596761) is 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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.
What is the SMILES notation for 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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?
The canonical SMILES for 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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 is CC(C)(C)c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)N(C)CCCCCl)o1.
What is the InChIKey of 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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?
The InChIKey is JEEMZWHMZACUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN6O5P.C19H24N5O5P/c1-14-5-6-15(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;1-19(2,3)13-6-4-5-12-9-28-30(26,29-15(12)13)11-27-8-7-24-10-21-14-16(24)22-18(20)23-17(14)25/h5-6,12H,3-4,7-11,13H2,1-2H3,(H3,21,23,24,27);4-6,10H,7-9,11H2,1-3H3,(H3,20,22,23,25).
What are the key properties of 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]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 has a molecular weight of 920.30 g/mol, XLogP of 5.71, 18 rotatable bonds, 4 hydrogen bond donors, and 18 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)methoxy]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 is sourced from PubChem (CID 167596761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).