[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid

C18H29N5O15P2 — CID 153285931

IUPAC[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O[C@@H]2OC([C@H](O)CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1O
InChIInChI=1S/C18H29N5O15P2/c19-15-8-16(21-3-20-15)23(4-22-8)17-12(29)9(26)7(36-17)2-35-39(31,32)5-40(33,34)38-18-13(30)10(27)11(28)14(37-18)6(25)1-24/h3-4,6-7,9-14,17-18,24-30H,1-2,5H2,(H,31,32)(H,33,34)(H2,19,20,21)/t6-,7-,9?,10+,11+,12+,13?,14?,17-,18+/m1/s1
InChIKeyWSOAXMLRJCHQBN-SLFITFEBSA-N
MW617.40 g/mol
LogP-4.45
Rot. Bonds10

About [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid

[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid (PubChem CID 153285931) has the molecular formula C18H29N5O15P2 and a molecular weight of 617.40 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
PubChem CID153285931
Molecular FormulaC18H29N5O15P2
Molecular Weight617.40 g/mol
Exact Mass617.11
IUPAC Name[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O[C@@H]2OC([C@H](O)CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1O
InChIInChI=1S/C18H29N5O15P2/c19-15-8-16(21-3-20-15)23(4-22-8)17-12(29)9(26)7(36-17)2-35-39(31,32)5-40(33,34)38-18-13(30)10(27)11(28)14(37-18)6(25)1-24/h3-4,6-7,9-14,17-18,24-30H,1-2,5H2,(H,31,32)(H,33,34)(H2,19,20,21)/t6-,7-,9?,10+,11+,12+,13?,14?,17-,18+/m1/s1
InChIKeyWSOAXMLRJCHQBN-SLFITFEBSA-N
XLogP-4.45
TPSA322.75 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.40
LogP ≤ 5-4.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid with MolForge

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Related Compounds

[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 164668227
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 153285943
[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 163715181
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 176760140
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 153285921
(3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol
CID 154698100
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 153285886
[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 91691114
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid
CID 21303983
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid
CID 91383278
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 6912619
sodium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate
CID 74764864

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?
The IUPAC name of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid (CID 153285931) is [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid.
What is the SMILES notation for [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?
The canonical SMILES for [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O[C@@H]2OC([C@H](O)CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1O.
What is the InChIKey of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?
The InChIKey is WSOAXMLRJCHQBN-SLFITFEBSA-N. The full InChI is InChI=1S/C18H29N5O15P2/c19-15-8-16(21-3-20-15)23(4-22-8)17-12(29)9(26)7(36-17)2-35-39(31,32)5-40(33,34)38-18-13(30)10(27)11(28)14(37-18)6(25)1-24/h3-4,6-7,9-14,17-18,24-30H,1-2,5H2,(H,31,32)(H,33,34)(H2,19,20,21)/t6-,7-,9?,10+,11+,12+,13?,14?,17-,18+/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid has a molecular weight of 617.40 g/mol, XLogP of -4.45, 10 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 153285931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).