[[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C20H29N6O12P3 — CID 90971938

IUPAC[[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCCCc1ccc(CNc2ncnc3c2ncn3[C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1
InChIInChI=1S/C20H29N6O12P3/c21-7-1-2-13-3-5-14(6-4-13)9-22-19-18-20(24-11-23-19)26(12-25-18)17-8-15(27)16(36-17)10-35-40(31,32)38-41(33,34)37-39(28,29)30/h3-6,11-12,15-17,27H,1-2,7-10,21H2,(H,31,32)(H,33,34)(H,22,23,24)(H2,28,29,30)/t15?,16-,17-/m1/s1
InChIKeyBPZHSNJGCYBPCR-YJEKIOLLSA-N
MW638.40 g/mol
LogP1.32
Rot. Bonds14

About [[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90971938) has the molecular formula C20H29N6O12P3 and a molecular weight of 638.40 g/mol. Its IUPAC name is [[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90971938
Molecular FormulaC20H29N6O12P3
Molecular Weight638.40 g/mol
Exact Mass638.11
IUPAC Name[[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCCCc1ccc(CNc2ncnc3c2ncn3[C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1
InChIInChI=1S/C20H29N6O12P3/c21-7-1-2-13-3-5-14(6-4-13)9-22-19-18-20(24-11-23-19)26(12-25-18)17-8-15(27)16(36-17)10-35-40(31,32)38-41(33,34)37-39(28,29)30/h3-6,11-12,15-17,27H,1-2,7-10,21H2,(H,31,32)(H,33,34)(H,22,23,24)(H2,28,29,30)/t15?,16-,17-/m1/s1
InChIKeyBPZHSNJGCYBPCR-YJEKIOLLSA-N
XLogP1.32
TPSA270.93 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.40
LogP ≤ 51.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218311
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[6-aminohexoxy(hydroxy)phosphoryl] [[[[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 123973353
[6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 89021782
[[5-(6-ethylpurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88982690
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate
CID 25197217
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 52944171
CID 10206456
CID 10206456
[[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11272129
[3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 5153147

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90971938) is [[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NCCCc1ccc(CNc2ncnc3c2ncn3[C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1.
What is the InChIKey of [[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is BPZHSNJGCYBPCR-YJEKIOLLSA-N. The full InChI is InChI=1S/C20H29N6O12P3/c21-7-1-2-13-3-5-14(6-4-13)9-22-19-18-20(24-11-23-19)26(12-25-18)17-8-15(27)16(36-17)10-35-40(31,32)38-41(33,34)37-39(28,29)30/h3-6,11-12,15-17,27H,1-2,7-10,21H2,(H,31,32)(H,33,34)(H,22,23,24)(H2,28,29,30)/t15?,16-,17-/m1/s1.
What are the key properties of [[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 638.40 g/mol, XLogP of 1.32, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90971938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).