[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C11H16N5O8P2+ — CID 57356996

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)O)[C@@H](O[P+](=O)O)[C@H]1O
InChIInChI=1S/C11H15N5O8P2/c12-9-6-10(14-3-13-9)16(4-15-6)11-7(17)8(24-25(18)19)5(23-11)1-2-26(20,21)22/h3-5,7-8,11,17H,1-2H2,(H4-,12,13,14,18,19,20,21,22)/p+1/t5-,7-,8-,11-/m1/s1
InChIKeyLSMRVAVBRAZBPC-IOSLPCCCSA-O
MW408.22 g/mol
LogP-0.73
Rot. Bonds6

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 57356996) has the molecular formula C11H16N5O8P2+ and a molecular weight of 408.22 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID57356996
Molecular FormulaC11H16N5O8P2+
Molecular Weight408.22 g/mol
Exact Mass408.05
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)O)[C@@H](O[P+](=O)O)[C@H]1O
InChIInChI=1S/C11H15N5O8P2/c12-9-6-10(14-3-13-9)16(4-15-6)11-7(17)8(24-25(18)19)5(23-11)1-2-26(20,21)22/h3-5,7-8,11,17H,1-2H2,(H4-,12,13,14,18,19,20,21,22)/p+1/t5-,7-,8-,11-/m1/s1
InChIKeyLSMRVAVBRAZBPC-IOSLPCCCSA-O
XLogP-0.73
TPSA203.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 46228943
[(2R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate
CID 67233006
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate
CID 175017666
sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 53432418
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 123131933
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57355659
[5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 163609180
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 155792881
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 166590642
[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 71313042

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 57356996) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)O)[C@@H](O[P+](=O)O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is LSMRVAVBRAZBPC-IOSLPCCCSA-O. The full InChI is InChI=1S/C11H15N5O8P2/c12-9-6-10(14-3-13-9)16(4-15-6)11-7(17)8(24-25(18)19)5(23-11)1-2-26(20,21)22/h3-5,7-8,11,17H,1-2H2,(H4-,12,13,14,18,19,20,21,22)/p+1/t5-,7-,8-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 408.22 g/mol, XLogP of -0.73, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 57356996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).