[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate

C49H52F2N10O16P2 — CID 157257892

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate
SMILESCc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccccc2)cc1F.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C25H27FN5O8P.C24H25FN5O8P/c1-16-3-7-19(8-4-16)39-25(33)36-14-38-40(34,37-12-18-6-5-17(2)20(26)11-18)15-35-10-9-31-13-28-21-22(31)29-24(27)30-23(21)32;1-16-7-8-17(11-19(16)25)12-36-39(33,37-14-35-24(32)38-18-5-3-2-4-6-18)15-34-10-9-30-13-27-20-21(30)28-23(26)29-22(20)31/h3-8,11,13H,9-10,12,14-15H2,1-2H3,(H3,27,29,30,32);2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31)
InChIKeyAXCJKNAIGJBRKQ-UHFFFAOYSA-N
MW1136.95 g/mol
LogP7.75
Rot. Bonds24

About [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate (PubChem CID 157257892) has the molecular formula C49H52F2N10O16P2 and a molecular weight of 1136.95 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate
PubChem CID157257892
Molecular FormulaC49H52F2N10O16P2
Molecular Weight1136.95 g/mol
Exact Mass1136.30
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate
SMILESCc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccccc2)cc1F.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C25H27FN5O8P.C24H25FN5O8P/c1-16-3-7-19(8-4-16)39-25(33)36-14-38-40(34,37-12-18-6-5-17(2)20(26)11-18)15-35-10-9-31-13-28-21-22(31)29-24(27)30-23(21)32;1-16-7-8-17(11-19(16)25)12-36-39(33,37-14-35-24(32)38-18-5-3-2-4-6-18)15-34-10-9-30-13-27-20-21(30)28-23(26)29-22(20)31/h3-8,11,13H,9-10,12,14-15H2,1-2H3,(H3,27,29,30,32);2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31)
InChIKeyAXCJKNAIGJBRKQ-UHFFFAOYSA-N
XLogP7.75
TPSA339.76 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.95
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate with MolForge

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Related Compounds

benzyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2-benzyloxy-2-oxo-ethyl)-methyl-amino]-phenoxy-phosphoryl]oxymethyl]butoxy]-phenoxy-phosphoryl]-methyl-amino]acetate
CID 145999012
benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[(2-benzyloxy-2-oxo-ethyl)-methyl-amino]-phenoxy-phosphoryl]oxy-propoxy]-phenoxy-phosphoryl]-methyl-amino]acetate
CID 146001117
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953535
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate
CID 136953605
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate
CID 136953607
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxy-3-methylphenyl) carbonate
CID 136953612
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate
CID 136953626
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate
CID 136953630
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate
CID 136953631
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
CID 136953638
2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953642
2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953652

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate (CID 157257892) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate is Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccccc2)cc1F.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate?
The InChIKey is AXCJKNAIGJBRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN5O8P.C24H25FN5O8P/c1-16-3-7-19(8-4-16)39-25(33)36-14-38-40(34,37-12-18-6-5-17(2)20(26)11-18)15-35-10-9-31-13-28-21-22(31)29-24(27)30-23(21)32;1-16-7-8-17(11-19(16)25)12-36-39(33,37-14-35-24(32)38-18-5-3-2-4-6-18)15-34-10-9-30-13-27-20-21(30)28-23(26)29-22(20)31/h3-8,11,13H,9-10,12,14-15H2,1-2H3,(H3,27,29,30,32);2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate has a molecular weight of 1136.95 g/mol, XLogP of 7.75, 24 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate is sourced from PubChem (CID 157257892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).