[2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium

C20H22N10O14P2 — CID 137331783

IUPAC[2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium
SMILESNc1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2n1Nc1nc(=O)c2nc([P+](=O)[O-])n(C3OC(CO)C(O)C3O)c2n1[P+](=O)[O-]
InChIInChI=1S/C20H22N10O14P2/c21-18-24-12(37)6-14(27(3-22-6)16-10(35)8(33)4(1-31)43-16)29(18)26-19-25-13(38)7-15(30(19)46(41)42)28(20(23-7)45(39)40)17-11(36)9(34)5(2-32)44-17/h3-5,8-11,16-17,31-36H,1-2H2,(H2,21,24,37)(H,25,26,38)
InChIKeyCDJCJWKVAXGMNJ-UHFFFAOYSA-N
MW688.40 g/mol
LogP-7.23
Rot. Bonds8

About [2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium

[2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium (PubChem CID 137331783) has the molecular formula C20H22N10O14P2 and a molecular weight of 688.40 g/mol. Its IUPAC name is [2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium.

Molecular Properties

Compound Name[2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium
PubChem CID137331783
Molecular FormulaC20H22N10O14P2
Molecular Weight688.40 g/mol
Exact Mass688.08
IUPAC Name[2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium
SMILESNc1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2n1Nc1nc(=O)c2nc([P+](=O)[O-])n(C3OC(CO)C(O)C3O)c2n1[P+](=O)[O-]
InChIInChI=1S/C20H22N10O14P2/c21-18-24-12(37)6-14(27(3-22-6)16-10(35)8(33)4(1-31)43-16)29(18)26-19-25-13(38)7-15(30(19)46(41)42)28(20(23-7)45(39)40)17-11(36)9(34)5(2-32)44-17/h3-5,8-11,16-17,31-36H,1-2H2,(H2,21,24,37)(H,25,26,38)
InChIKeyCDJCJWKVAXGMNJ-UHFFFAOYSA-N
XLogP-7.23
TPSA363.57 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.40
LogP ≤ 5-7.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium with MolForge

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Related Compounds

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one
CID 140559695
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one
CID 177270617
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one
CID 57095844
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one
CID 177270513
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 59801633
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;molecular nitrogen
CID 141254642
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
4-(15N)azanyl-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(1,3,5-15N3)1,3,5-triazin-2-one
CID 57369194

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium?
The IUPAC name of [2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium (CID 137331783) is [2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium.
What is the SMILES notation for [2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium?
The canonical SMILES for [2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium is Nc1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2n1Nc1nc(=O)c2nc([P+](=O)[O-])n(C3OC(CO)C(O)C3O)c2n1[P+](=O)[O-].
What is the InChIKey of [2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium?
The InChIKey is CDJCJWKVAXGMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N10O14P2/c21-18-24-12(37)6-14(27(3-22-6)16-10(35)8(33)4(1-31)43-16)29(18)26-19-25-13(38)7-15(30(19)46(41)42)28(20(23-7)45(39)40)17-11(36)9(34)5(2-32)44-17/h3-5,8-11,16-17,31-36H,1-2H2,(H2,21,24,37)(H,25,26,38).
What are the key properties of [2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium?
[2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium has a molecular weight of 688.40 g/mol, XLogP of -7.23, 8 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-3-yl]amino]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3-phosphopurin-8-yl]-oxido-oxophosphanium is sourced from PubChem (CID 137331783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).