[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid

C10H17N5O14P2S — CID 175015908

IUPAC[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid
SMILESO=S(=O)(O)O.[H]/N=c1\ncn(P(=O)(O)O)c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H15N5O10P2.H2O4S/c11-8-5-9(15(3-13-8)26(18,19)20)14(2-12-5)10-7(17)6(16)4(25-10)1-24-27(21,22)23;1-5(2,3)4/h2-4,6-7,10-11,16-17H,1H2,(H2,18,19,20)(H2,21,22,23);(H2,1,2,3,4)/b11-8-;/t4-,6-,7-,10-;/m1./s1
InChIKeyXRLSCJWWUFNCST-POBGGLFYSA-N
MW525.28 g/mol
LogP-3.27
Rot. Bonds5

About [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid

[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid (PubChem CID 175015908) has the molecular formula C10H17N5O14P2S and a molecular weight of 525.28 g/mol. Its IUPAC name is [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid.

Molecular Properties

Compound Name[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid
PubChem CID175015908
Molecular FormulaC10H17N5O14P2S
Molecular Weight525.28 g/mol
Exact Mass525.00
IUPAC Name[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid
SMILESO=S(=O)(O)O.[H]/N=c1\ncn(P(=O)(O)O)c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H15N5O10P2.H2O4S/c11-8-5-9(15(3-13-8)26(18,19)20)14(2-12-5)10-7(17)6(16)4(25-10)1-24-27(21,22)23;1-5(2,3)4/h2-4,6-7,10-11,16-17H,1H2,(H2,18,19,20)(H2,21,22,23);(H2,1,2,3,4)/b11-8-;/t4-,6-,7-,10-;/m1./s1
InChIKeyXRLSCJWWUFNCST-POBGGLFYSA-N
XLogP-3.27
TPSA308.07 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.28
LogP ≤ 5-3.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135502120
[[(2R,4R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 6852028
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209
[5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 74050978
CID 131877550
CID 131877550
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
CID 87536739
CID 87536739
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
lithium;[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173126813
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583

Frequently Asked Questions

What is the IUPAC name of [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid?
The IUPAC name of [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid (CID 175015908) is [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid.
What is the SMILES notation for [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid?
The canonical SMILES for [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid is O=S(=O)(O)O.[H]/N=c1\ncn(P(=O)(O)O)c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid?
The InChIKey is XRLSCJWWUFNCST-POBGGLFYSA-N. The full InChI is InChI=1S/C10H15N5O10P2.H2O4S/c11-8-5-9(15(3-13-8)26(18,19)20)14(2-12-5)10-7(17)6(16)4(25-10)1-24-27(21,22)23;1-5(2,3)4/h2-4,6-7,10-11,16-17H,1H2,(H2,18,19,20)(H2,21,22,23);(H2,1,2,3,4)/b11-8-;/t4-,6-,7-,10-;/m1./s1.
What are the key properties of [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid?
[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid has a molecular weight of 525.28 g/mol, XLogP of -3.27, 5 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid is sourced from PubChem (CID 175015908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).