[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine

C20H28N5O11P — CID 90450246

IUPAC[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine
SMILESCOc1ccc(CNc2ncnc3nc[nH]c23)c(OC)c1OC.O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H17N5O3.C5H11O8P/c1-21-10-5-4-9(12(22-2)13(10)23-3)6-16-14-11-15(18-7-17-11)20-8-19-14;6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h4-5,7-8H,6H2,1-3H3,(H2,16,17,18,19,20);2-8H,1H2,(H2,9,10,11)/t;2-,3-,4-,5?/m.1/s1
InChIKeyPTEJUDNHXCYWDX-NWHVNECISA-N
MW545.44 g/mol
LogP-0.47
Rot. Bonds9

About [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine

[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine (PubChem CID 90450246) has the molecular formula C20H28N5O11P and a molecular weight of 545.44 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine
PubChem CID90450246
Molecular FormulaC20H28N5O11P
Molecular Weight545.44 g/mol
Exact Mass545.15
IUPAC Name[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine
SMILESCOc1ccc(CNc2ncnc3nc[nH]c23)c(OC)c1OC.O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H17N5O3.C5H11O8P/c1-21-10-5-4-9(12(22-2)13(10)23-3)6-16-14-11-15(18-7-17-11)20-8-19-14;6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h4-5,7-8H,6H2,1-3H3,(H2,16,17,18,19,20);2-8H,1H2,(H2,9,10,11)/t;2-,3-,4-,5?/m.1/s1
InChIKeyPTEJUDNHXCYWDX-NWHVNECISA-N
XLogP-0.47
TPSA230.86 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 5-0.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine?
The IUPAC name of [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine (CID 90450246) is [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine.
What is the SMILES notation for [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine?
The canonical SMILES for [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine is COc1ccc(CNc2ncnc3nc[nH]c23)c(OC)c1OC.O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine?
The InChIKey is PTEJUDNHXCYWDX-NWHVNECISA-N. The full InChI is InChI=1S/C15H17N5O3.C5H11O8P/c1-21-10-5-4-9(12(22-2)13(10)23-3)6-16-14-11-15(18-7-17-11)20-8-19-14;6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h4-5,7-8H,6H2,1-3H3,(H2,16,17,18,19,20);2-8H,1H2,(H2,9,10,11)/t;2-,3-,4-,5?/m.1/s1.
What are the key properties of [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine?
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine has a molecular weight of 545.44 g/mol, XLogP of -0.47, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N-[(2,3,4-trimethoxyphenyl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 90450246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).