[(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium

C10H21N5O14P3+3 — CID 78225704

IUPAC[(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium
SMILESNC1NC(=O)c2ncn([C@@H]3O[C@H](CO[P+](O)(O)O[P+](O)(O)O[P+](O)(O)O)[C@@H](O)[C@H]3O)c2N1
InChIInChI=1S/C10H20N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9-10,16-17,19-25H,1,11H2,(H-,13,14,18)/q+2/p+1/t3-,5-,6-,9-,10?/m1/s1
InChIKeyMMZKVRFTGVQXDN-RVISBKTGSA-O
MW528.22 g/mol
LogP-4.07
Rot. Bonds8

About [(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium (PubChem CID 78225704) has the molecular formula C10H21N5O14P3+3 and a molecular weight of 528.22 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium
PubChem CID78225704
Molecular FormulaC10H21N5O14P3+3
Molecular Weight528.22 g/mol
Exact Mass528.03
IUPAC Name[(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium
SMILESNC1NC(=O)c2ncn([C@@H]3O[C@H](CO[P+](O)(O)O[P+](O)(O)O[P+](O)(O)O)[C@@H](O)[C@H]3O)c2N1
InChIInChI=1S/C10H20N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9-10,16-17,19-25H,1,11H2,(H-,13,14,18)/q+2/p+1/t3-,5-,6-,9-,10?/m1/s1
InChIKeyMMZKVRFTGVQXDN-RVISBKTGSA-O
XLogP-4.07
TPSA303.96 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.22
LogP ≤ 5-4.07
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium
CID 155392757
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium
CID 78350453
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium
CID 174086107
[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-trihydroxyphosphanium
CID 176805301
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one
CID 90905406
2-amino-9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one
CID 91610217
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate
CID 139663160
[(2R,3R,5S)-5-(2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-trihydroxyphosphaniumyloxyphosphanium
CID 169316222
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
CID 22824234
1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione
CID 153424249
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135460969
1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-sulfanylidene-1,3,5-triazin-2-one
CID 140755954

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium?
The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium (CID 78225704) is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium is NC1NC(=O)c2ncn([C@@H]3O[C@H](CO[P+](O)(O)O[P+](O)(O)O[P+](O)(O)O)[C@@H](O)[C@H]3O)c2N1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium?
The InChIKey is MMZKVRFTGVQXDN-RVISBKTGSA-O. The full InChI is InChI=1S/C10H20N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9-10,16-17,19-25H,1,11H2,(H-,13,14,18)/q+2/p+1/t3-,5-,6-,9-,10?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium?
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium has a molecular weight of 528.22 g/mol, XLogP of -4.07, 8 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium is sourced from PubChem (CID 78225704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).