[1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H19N4O15P3 — CID 54023360

IUPAC[1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(=O)[nH]c32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H19N4O15P3/c1-2-4(29-33(24,25)31-34(26,27)30-32(21,22)23)8-6(17)7(18)11(28-8)16-3-13-5-9(16)14-12(20)15-10(5)19/h3-4,6-8,11,17-18H,2H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H2,14,15,19,20)/t4?,6-,7+,8+,11+/m0/s1
InChIKeyLALRCTTURVQSGX-ONBHVAQOSA-N
MW552.22 g/mol
LogP-1.85
Rot. Bonds9

About [1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 54023360) has the molecular formula C12H19N4O15P3 and a molecular weight of 552.22 g/mol. Its IUPAC name is [1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID54023360
Molecular FormulaC12H19N4O15P3
Molecular Weight552.22 g/mol
Exact Mass552.01
IUPAC Name[1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(=O)[nH]c32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H19N4O15P3/c1-2-4(29-33(24,25)31-34(26,27)30-32(21,22)23)8-6(17)7(18)11(28-8)16-3-13-5-9(16)14-12(20)15-10(5)19/h3-4,6-8,11,17-18H,2H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H2,14,15,19,20)/t4?,6-,7+,8+,11+/m0/s1
InChIKeyLALRCTTURVQSGX-ONBHVAQOSA-N
XLogP-1.85
TPSA293.05 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.22
LogP ≤ 5-1.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174819933
2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 70526207
[[(2R,3R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 99938005
9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 171699514
(2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 175265142
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;dihydrate
CID 22508218
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[[(2R,3S,4R,5R)-5-(2-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874573
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
lithium;[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096394
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;2-hydroxyethyl(trimethyl)azanium
CID 174274161
[5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 25245836

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 54023360) is [1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(=O)[nH]c32)[C@H](O)[C@@H]1O.
What is the InChIKey of [1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is LALRCTTURVQSGX-ONBHVAQOSA-N. The full InChI is InChI=1S/C12H19N4O15P3/c1-2-4(29-33(24,25)31-34(26,27)30-32(21,22)23)8-6(17)7(18)11(28-8)16-3-13-5-9(16)14-12(20)15-10(5)19/h3-4,6-8,11,17-18H,2H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H2,14,15,19,20)/t4?,6-,7+,8+,11+/m0/s1.
What are the key properties of [1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 552.22 g/mol, XLogP of -1.85, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 54023360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).