[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

C19H23N4O7P — CID 73386715

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)c1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C19H23N4O7P/c1-10(2)11-4-3-5-12(6-11)14-15-18(21-8-20-14)23(9-22-15)19-17(25)16(24)13(30-19)7-29-31(26,27)28/h3-6,8-10,13,16-17,19,24-25H,7H2,1-2H3,(H2,26,27,28)/t13-,16-,17-,19-/m1/s1
InChIKeyVUUCBDXBFWTXIK-VVHMCBODSA-N
MW450.39 g/mol
LogP1.35
Rot. Bonds6

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 73386715) has the molecular formula C19H23N4O7P and a molecular weight of 450.39 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID73386715
Molecular FormulaC19H23N4O7P
Molecular Weight450.39 g/mol
Exact Mass450.13
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)c1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C19H23N4O7P/c1-10(2)11-4-3-5-12(6-11)14-15-18(21-8-20-14)23(9-22-15)19-17(25)16(24)13(30-19)7-29-31(26,27)28/h3-6,8-10,13,16-17,19,24-25H,7H2,1-2H3,(H2,26,27,28)/t13-,16-,17-,19-/m1/s1
InChIKeyVUUCBDXBFWTXIK-VVHMCBODSA-N
XLogP1.35
TPSA160.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 118205091
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
CID 87536739
CID 87536739
(2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid
CID 57358465
[(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54576689
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 67908290
[(2R,3S,4R,5R)-5-[6-[(3-chloro-2-hydroxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71253822
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 73386715) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is CC(C)c1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is VUUCBDXBFWTXIK-VVHMCBODSA-N. The full InChI is InChI=1S/C19H23N4O7P/c1-10(2)11-4-3-5-12(6-11)14-15-18(21-8-20-14)23(9-22-15)19-17(25)16(24)13(30-19)7-29-31(26,27)28/h3-6,8-10,13,16-17,19,24-25H,7H2,1-2H3,(H2,26,27,28)/t13-,16-,17-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 450.39 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 73386715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).