[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate

C85H112N20O32P4 — CID 158852356

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCOC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC(C)C)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC2CCCC2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OCC(C)C)cc1
InChIInChI=1S/C23H30N5O8P.C22H30N5O8P.C21H28N5O8P.C19H24N5O8P/c1-16-6-8-17(9-7-16)12-34-37(31,35-14-33-23(30)36-18-4-2-3-5-18)15-32-11-10-28-13-25-19-20(28)26-22(24)27-21(19)29;1-15(2)10-32-22(29)33-13-35-36(30,34-11-17-6-4-16(3)5-7-17)14-31-9-8-27-12-24-18-19(27)25-21(23)26-20(18)28;1-14(2)34-21(28)31-12-33-35(29,32-10-16-6-4-15(3)5-7-16)13-30-9-8-26-11-23-17-18(26)24-20(22)25-19(17)27;1-13-3-5-14(6-4-13)9-31-33(27,32-11-30-19(26)28-2)12-29-8-7-24-10-21-15-16(24)22-18(20)23-17(15)25/h6-9,13,18H,2-5,10-12,14-15H2,1H3,(H3,24,26,27,29);4-7,12,15H,8-11,13-14H2,1-3H3,(H3,23,25,26,28);4-7,11,14H,8-10,12-13H2,1-3H3,(H3,22,24,25,27);3-6,10H,7-9,11-12H2,1-2H3,(H3,20,22,23,25)
InChIKeyIZPRRGZHXFPGQJ-UHFFFAOYSA-N
MW2049.83 g/mol
LogP11.72
Rot. Bonds48

About [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 158852356) has the molecular formula C85H112N20O32P4 and a molecular weight of 2049.83 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID158852356
Molecular FormulaC85H112N20O32P4
Molecular Weight2049.83 g/mol
Exact Mass2048.67
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCOC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC(C)C)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC2CCCC2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OCC(C)C)cc1
InChIInChI=1S/C23H30N5O8P.C22H30N5O8P.C21H28N5O8P.C19H24N5O8P/c1-16-6-8-17(9-7-16)12-34-37(31,35-14-33-23(30)36-18-4-2-3-5-18)15-32-11-10-28-13-25-19-20(28)26-22(24)27-21(19)29;1-15(2)10-32-22(29)33-13-35-36(30,34-11-17-6-4-16(3)5-7-17)14-31-9-8-27-12-24-18-19(27)25-21(23)26-20(18)28;1-14(2)34-21(28)31-12-33-35(29,32-10-16-6-4-15(3)5-7-16)13-30-9-8-26-11-23-17-18(26)24-20(22)25-19(17)27;1-13-3-5-14(6-4-13)9-31-33(27,32-11-30-19(26)28-2)12-29-8-7-24-10-21-15-16(24)22-18(20)23-17(15)25/h6-9,13,18H,2-5,10-12,14-15H2,1H3,(H3,24,26,27,29);4-7,12,15H,8-11,13-14H2,1-3H3,(H3,23,25,26,28);4-7,11,14H,8-10,12-13H2,1-3H3,(H3,22,24,25,27);3-6,10H,7-9,11-12H2,1-2H3,(H3,20,22,23,25)
InChIKeyIZPRRGZHXFPGQJ-UHFFFAOYSA-N
XLogP11.72
TPSA679.52 Ų
H-Bond Donors8
H-Bond Acceptors48
Rotatable Bonds48
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002049.83
LogP ≤ 511.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate (CID 158852356) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate is COC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC(C)C)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC2CCCC2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OCC(C)C)cc1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is IZPRRGZHXFPGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N5O8P.C22H30N5O8P.C21H28N5O8P.C19H24N5O8P/c1-16-6-8-17(9-7-16)12-34-37(31,35-14-33-23(30)36-18-4-2-3-5-18)15-32-11-10-28-13-25-19-20(28)26-22(24)27-21(19)29;1-15(2)10-32-22(29)33-13-35-36(30,34-11-17-6-4-16(3)5-7-17)14-31-9-8-27-12-24-18-19(27)25-21(23)26-20(18)28;1-14(2)34-21(28)31-12-33-35(29,32-10-16-6-4-15(3)5-7-16)13-30-9-8-26-11-23-17-18(26)24-20(22)25-19(17)27;1-13-3-5-14(6-4-13)9-31-33(27,32-11-30-19(26)28-2)12-29-8-7-24-10-21-15-16(24)22-18(20)23-17(15)25/h6-9,13,18H,2-5,10-12,14-15H2,1H3,(H3,24,26,27,29);4-7,12,15H,8-11,13-14H2,1-3H3,(H3,23,25,26,28);4-7,11,14H,8-10,12-13H2,1-3H3,(H3,22,24,25,27);3-6,10H,7-9,11-12H2,1-2H3,(H3,20,22,23,25).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 2049.83 g/mol, XLogP of 11.72, 48 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 158852356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).