2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C23H33ClN5O8P — CID 137014027

IUPAC2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCOC(CO)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C23H33ClN5O8P/c1-3-4-8-35-17(11-30)13-37-38(32,36-12-16-5-6-19(33-2)18(24)10-16)15-34-9-7-29-14-26-20-21(29)27-23(25)28-22(20)31/h5-6,10,14,17,30H,3-4,7-9,11-13,15H2,1-2H3,(H3,25,27,28,31)
InChIKeyOKLFUYKFCVXSAX-UHFFFAOYSA-N
MW573.97 g/mol
LogP2.94
Rot. Bonds17

About 2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014027) has the molecular formula C23H33ClN5O8P and a molecular weight of 573.97 g/mol. Its IUPAC name is 2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID137014027
Molecular FormulaC23H33ClN5O8P
Molecular Weight573.97 g/mol
Exact Mass573.18
IUPAC Name2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCOC(CO)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C23H33ClN5O8P/c1-3-4-8-35-17(11-30)13-37-38(32,36-12-16-5-6-19(33-2)18(24)10-16)15-34-9-7-29-14-26-20-21(29)27-23(25)28-22(20)31/h5-6,10,14,17,30H,3-4,7-9,11-13,15H2,1-2H3,(H3,25,27,28,31)
InChIKeyOKLFUYKFCVXSAX-UHFFFAOYSA-N
XLogP2.94
TPSA173.04 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.97
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014027) is 2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is CCCCOC(CO)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is OKLFUYKFCVXSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN5O8P/c1-3-4-8-35-17(11-30)13-37-38(32,36-12-16-5-6-19(33-2)18(24)10-16)15-34-9-7-29-14-26-20-21(29)27-23(25)28-22(20)31/h5-6,10,14,17,30H,3-4,7-9,11-13,15H2,1-2H3,(H3,25,27,28,31).
What are the key properties of 2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 573.97 g/mol, XLogP of 2.94, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(2-butoxy-3-hydroxypropoxy)-[(3-chloro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).