bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium

C25H38N12O8P+ — CID 176620392

IUPACbis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium
SMILESCO[P+](O)(OC1CC(O)C(n2c(NC(C)C)nc3c(N)ncnc32)O1)OC1CC(O)C(n2c(NC(C)C)nc3c(N)ncnc32)O1
InChIInChI=1S/C25H38N12O8P/c1-10(2)32-24-34-16-18(26)28-8-30-20(16)36(24)22-12(38)6-14(42-22)44-46(40,41-5)45-15-7-13(39)23(43-15)37-21-17(19(27)29-9-31-21)35-25(37)33-11(3)4/h8-15,22-23,38-40H,6-7H2,1-5H3,(H,32,34)(H,33,35)(H2,26,28,30)(H2,27,29,31)/q+1
InChIKeyZIFMUWZVHVGWGQ-UHFFFAOYSA-N
MW665.63 g/mol
LogP1.03
Rot. Bonds11

About bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium

bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium (PubChem CID 176620392) has the molecular formula C25H38N12O8P+ and a molecular weight of 665.63 g/mol. Its IUPAC name is bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium.

Molecular Properties

Compound Namebis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium
PubChem CID176620392
Molecular FormulaC25H38N12O8P+
Molecular Weight665.63 g/mol
Exact Mass665.27
IUPAC Namebis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium
SMILESCO[P+](O)(OC1CC(O)C(n2c(NC(C)C)nc3c(N)ncnc32)O1)OC1CC(O)C(n2c(NC(C)C)nc3c(N)ncnc32)O1
InChIInChI=1S/C25H38N12O8P/c1-10(2)32-24-34-16-18(26)28-8-30-20(16)36(24)22-12(38)6-14(42-22)44-46(40,41-5)45-15-7-13(39)23(43-15)37-21-17(19(27)29-9-31-21)35-25(37)33-11(3)4/h8-15,22-23,38-40H,6-7H2,1-5H3,(H,32,34)(H,33,35)(H2,26,28,30)(H2,27,29,31)/q+1
InChIKeyZIFMUWZVHVGWGQ-UHFFFAOYSA-N
XLogP1.03
TPSA270.14 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.63
LogP ≤ 51.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

bis[[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium
CID 171428862
[(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate
CID 140738377
(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-2-methyloxolan-3-ol
CID 90728426
(2S,3S,4R,5S)-2-[6-amino-8-(2-methylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 2815807
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
2-[6-amino-8-[(2E)-2-(4-methylpentan-2-ylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 142887744
[(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 153438407
7-amino-13-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-one
CID 155887050
(2R,3R,4S,5R)-2-[6-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062

Frequently Asked Questions

What is the IUPAC name of bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium?
The IUPAC name of bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium (CID 176620392) is bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium.
What is the SMILES notation for bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium?
The canonical SMILES for bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium is CO[P+](O)(OC1CC(O)C(n2c(NC(C)C)nc3c(N)ncnc32)O1)OC1CC(O)C(n2c(NC(C)C)nc3c(N)ncnc32)O1.
What is the InChIKey of bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium?
The InChIKey is ZIFMUWZVHVGWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N12O8P/c1-10(2)32-24-34-16-18(26)28-8-30-20(16)36(24)22-12(38)6-14(42-22)44-46(40,41-5)45-15-7-13(39)23(43-15)37-21-17(19(27)29-9-31-21)35-25(37)33-11(3)4/h8-15,22-23,38-40H,6-7H2,1-5H3,(H,32,34)(H,33,35)(H2,26,28,30)(H2,27,29,31)/q+1.
What are the key properties of bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium?
bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium has a molecular weight of 665.63 g/mol, XLogP of 1.03, 11 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium is sourced from PubChem (CID 176620392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).