[(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid

C21H25N10O10P — CID 101171118

IUPAC[(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)[C@H]2O[C@@H]3[C@H](O2)[C@@H](CO)O[C@H]3n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25N10O10P/c22-15-9-17(26-3-24-15)30(5-28-9)19-12(34)11(33)8(39-19)2-37-42(35,36)21-40-13-7(1-32)38-20(14(13)41-21)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-21,32-34H,1-2H2,(H,35,36)(H2,22,24,26)(H2,23,25,27)/t7-,8-,11-,12-,13-,14-,19-,20-,21-/m1/s1
InChIKeyTYIYRBDRIQXKNF-APIHOKDKSA-N
MW608.47 g/mol
LogP-2.39
Rot. Bonds7

About [(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid

[(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (PubChem CID 101171118) has the molecular formula C21H25N10O10P and a molecular weight of 608.47 g/mol. Its IUPAC name is [(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.

Molecular Properties

Compound Name[(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
PubChem CID101171118
Molecular FormulaC21H25N10O10P
Molecular Weight608.47 g/mol
Exact Mass608.15
IUPAC Name[(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)[C@H]2O[C@@H]3[C@H](O2)[C@@H](CO)O[C@H]3n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25N10O10P/c22-15-9-17(26-3-24-15)30(5-28-9)19-12(34)11(33)8(39-19)2-37-42(35,36)21-40-13-7(1-32)38-20(14(13)41-21)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-21,32-34H,1-2H2,(H,35,36)(H2,22,24,26)(H2,23,25,27)/t7-,8-,11-,12-,13-,14-,19-,20-,21-/m1/s1
InChIKeyTYIYRBDRIQXKNF-APIHOKDKSA-N
XLogP-2.39
TPSA283.38 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.47
LogP ≤ 5-2.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 124937531
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
aminophosphonic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67178722
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236
[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 46877383
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
CID 172640163
CID 172640163
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776

Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?
The IUPAC name of [(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (CID 101171118) is [(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.
What is the SMILES notation for [(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?
The canonical SMILES for [(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)[C@H]2O[C@@H]3[C@H](O2)[C@@H](CO)O[C@H]3n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?
The InChIKey is TYIYRBDRIQXKNF-APIHOKDKSA-N. The full InChI is InChI=1S/C21H25N10O10P/c22-15-9-17(26-3-24-15)30(5-28-9)19-12(34)11(33)8(39-19)2-37-42(35,36)21-40-13-7(1-32)38-20(14(13)41-21)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-21,32-34H,1-2H2,(H,35,36)(H2,22,24,26)(H2,23,25,27)/t7-,8-,11-,12-,13-,14-,19-,20-,21-/m1/s1.
What are the key properties of [(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?
[(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid has a molecular weight of 608.47 g/mol, XLogP of -2.39, 7 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is sourced from PubChem (CID 101171118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).