[[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate

C15H23N6O8P — CID 54006946

IUPAC[[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
SMILESNc1nc(N2CCCCC2)c2ncn([C@@H]3O[C@H](C(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H23N6O8P/c16-15-18-11(20-4-2-1-3-5-20)7-12(19-15)21(6-17-7)13-9(23)8(22)10(28-13)14(24)29-30(25,26)27/h6,8-10,13-14,22-24H,1-5H2,(H2,16,18,19)(H2,25,26,27)/t8-,9+,10-,13+,14?/m0/s1
InChIKeyKPODIFNNYGELKO-ZSSIPKAESA-N
MW446.36 g/mol
LogP-1.55
Rot. Bonds5

About [[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate

[[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate (PubChem CID 54006946) has the molecular formula C15H23N6O8P and a molecular weight of 446.36 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
PubChem CID54006946
Molecular FormulaC15H23N6O8P
Molecular Weight446.36 g/mol
Exact Mass446.13
IUPAC Name[[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
SMILESNc1nc(N2CCCCC2)c2ncn([C@@H]3O[C@H](C(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H23N6O8P/c16-15-18-11(20-4-2-1-3-5-20)7-12(19-15)21(6-17-7)13-9(23)8(22)10(28-13)14(24)29-30(25,26)27/h6,8-10,13-14,22-24H,1-5H2,(H2,16,18,19)(H2,25,26,27)/t8-,9+,10-,13+,14?/m0/s1
InChIKeyKPODIFNNYGELKO-ZSSIPKAESA-N
XLogP-1.55
TPSA209.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500446.36
LogP ≤ 5-1.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
CID 87585586
[[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
CID 54335023
[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988330
1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid
CID 18765120
[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate
CID 143911826
CID 172679999
CID 172679999
[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 87375418
9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine
CID 71585041
(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid
CID 146472908
[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
CID 143911841
[[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 74379710

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate?
The IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate (CID 54006946) is [[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate.
What is the SMILES notation for [[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate?
The canonical SMILES for [[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate is Nc1nc(N2CCCCC2)c2ncn([C@@H]3O[C@H](C(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate?
The InChIKey is KPODIFNNYGELKO-ZSSIPKAESA-N. The full InChI is InChI=1S/C15H23N6O8P/c16-15-18-11(20-4-2-1-3-5-20)7-12(19-15)21(6-17-7)13-9(23)8(22)10(28-13)14(24)29-30(25,26)27/h6,8-10,13-14,22-24H,1-5H2,(H2,16,18,19)(H2,25,26,27)/t8-,9+,10-,13+,14?/m0/s1.
What are the key properties of [[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate?
[[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate has a molecular weight of 446.36 g/mol, XLogP of -1.55, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate is sourced from PubChem (CID 54006946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).