[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate

C19H30N5O9PS — CID 24947015

IUPAC[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=S)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
InChIInChI=1S/C19H30N5O9PS/c1-12(2)32-18(25)27-9-30-34(35,31-10-28-19(26)33-13(3)4)11-29-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyFLBNNVMXDHQGSP-CQSZACIVSA-N
MW535.52 g/mol
LogP3.15
Rot. Bonds13

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate (PubChem CID 24947015) has the molecular formula C19H30N5O9PS and a molecular weight of 535.52 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate
PubChem CID24947015
Molecular FormulaC19H30N5O9PS
Molecular Weight535.52 g/mol
Exact Mass535.15
IUPAC Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=S)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
InChIInChI=1S/C19H30N5O9PS/c1-12(2)32-18(25)27-9-30-34(35,31-10-28-19(26)33-13(3)4)11-29-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyFLBNNVMXDHQGSP-CQSZACIVSA-N
XLogP3.15
TPSA168.37 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Tenofovir Phosphate
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[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;but-2-enedioic acid
CID 5486830
(S)-Pmpdap
CID 447001
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CID 155563890

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate (CID 24947015) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=S)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.
What is the InChIKey of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate?
The InChIKey is FLBNNVMXDHQGSP-CQSZACIVSA-N. The full InChI is InChI=1S/C19H30N5O9PS/c1-12(2)32-18(25)27-9-30-34(35,31-10-28-19(26)33-13(3)4)11-29-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1.
What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate?
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate has a molecular weight of 535.52 g/mol, XLogP of 3.15, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinothioyl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 24947015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).