[[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H18N5O12P3 — CID 135434853

IUPAC[[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2CC[C@@H](CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H18N5O12P3/c11-10-13-8-7(9(17)14-10)12-5-15(8)2-1-6(3-16)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h5-6,16H,1-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1
InChIKeyKGSIOVLUJYQLKR-LURJTMIESA-N
MW493.20 g/mol
LogP-0.96
Rot. Bonds11

About [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135434853) has the molecular formula C10H18N5O12P3 and a molecular weight of 493.20 g/mol. Its IUPAC name is [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID135434853
Molecular FormulaC10H18N5O12P3
Molecular Weight493.20 g/mol
Exact Mass493.02
IUPAC Name[[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2CC[C@@H](CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H18N5O12P3/c11-10-13-8-7(9(17)14-10)12-5-15(8)2-1-6(3-16)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h5-6,16H,1-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1
InChIKeyKGSIOVLUJYQLKR-LURJTMIESA-N
XLogP-0.96
TPSA269.64 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500493.20
LogP ≤ 5-0.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Penciclovir
CID 135398748
dGTP
CID 135398599
2'-Deoxyguanosine-5'-Diphosphate
CID 135398595
P-((2-(2-Amino-1,6-dihydro-6-oxo-9H-purin-9-yl)ethoxy)methyl)phosphonic acid
CID 135409438
Carbovir triphosphate
CID 135499583
Acyclovir triphosphate
CID 135405018
Acyclovir monophosphate
CID 135422933
Buciclovir
CID 135410214
Acyclovir diphosphate
CID 135434163
(2'R)-2'-Deoxy-2'-fluoro-2'-methylguanosine 5'-(tetrahydrogen triphosphate)
CID 136141536
Ganciclovir triphosphate
CID 135514618
9-(1,3-dihydroxy-2-propoxymethyl)-GMP
CID 135434162

Frequently Asked Questions

What is the IUPAC name of [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135434853) is [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(ncn2CC[C@@H](CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KGSIOVLUJYQLKR-LURJTMIESA-N. The full InChI is InChI=1S/C10H18N5O12P3/c11-10-13-8-7(9(17)14-10)12-5-15(8)2-1-6(3-16)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h5-6,16H,1-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1.
What are the key properties of [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 493.20 g/mol, XLogP of -0.96, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135434853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).