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-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C37H49ClN12O12P2 — CID 158521083

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-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCC(C)(C)c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.CN(CCCCCl)P(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C19H24N5O5P.C18H25ClN7O7P/c1-19(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;1-24(7-3-2-6-19)34(30,32-10-13-4-5-14(33-13)26(28)29)12-31-9-8-25-11-21-15-16(25)22-18(20)23-17(15)27/h4-6,10H,7-9,11H2,1-3H3,(H3,20,22,23,25);4-5,11H,2-3,6-10,12H2,1H3,(H3,20,22,23,27)
InChIKeyHMFKEMNDMZSIHQ-UHFFFAOYSA-N
MW951.27 g/mol
LogP5.31
Rot. Bonds19

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-nitrofuran-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-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 158521083) has the molecular formula C37H49ClN12O12P2 and a molecular weight of 951.27 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-nitrofuran-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-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID158521083
Molecular FormulaC37H49ClN12O12P2
Molecular Weight951.27 g/mol
Exact Mass950.28
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-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCC(C)(C)c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.CN(CCCCCl)P(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C19H24N5O5P.C18H25ClN7O7P/c1-19(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;1-24(7-3-2-6-19)34(30,32-10-13-4-5-14(33-13)26(28)29)12-31-9-8-25-11-21-15-16(25)22-18(20)23-17(15)27/h4-6,10H,7-9,11H2,1-3H3,(H3,20,22,23,25);4-5,11H,2-3,6-10,12H2,1H3,(H3,20,22,23,27)
InChIKeyHMFKEMNDMZSIHQ-UHFFFAOYSA-N
XLogP5.31
TPSA318.99 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.27
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrofuran-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-nitrofuran-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-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 158521083) 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-nitrofuran-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-nitrofuran-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-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is CC(C)(C)c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.CN(CCCCCl)P(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc([N+](=O)[O-])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-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is HMFKEMNDMZSIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N5O5P.C18H25ClN7O7P/c1-19(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;1-24(7-3-2-6-19)34(30,32-10-13-4-5-14(33-13)26(28)29)12-31-9-8-25-11-21-15-16(25)22-18(20)23-17(15)27/h4-6,10H,7-9,11H2,1-3H3,(H3,20,22,23,25);4-5,11H,2-3,6-10,12H2,1H3,(H3,20,22,23,27).
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-nitrofuran-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-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 951.27 g/mol, XLogP of 5.31, 19 rotatable bonds, 4 hydrogen bond donors, and 20 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-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 158521083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).