[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane

C18H32N12O7P2 — CID 175673398

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N.N
InChIInChI=1S/C18H26N10O7P2.2H3N/c1-11(3-27-7-25-13-15(19)21-5-23-17(13)27)33-9-36(29,30)35-37(31,32)10-34-12(2)4-28-8-26-14-16(20)22-6-24-18(14)28;;/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,29,30)(H,31,32)(H2,19,21,23)(H2,20,22,24);2*1H3/t11-,12-;;/m1../s1
InChIKeyLOQWINIAIUICHF-MBORUXJMSA-N
MW590.48 g/mol
LogP1.27
Rot. Bonds12

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane (PubChem CID 175673398) has the molecular formula C18H32N12O7P2 and a molecular weight of 590.48 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
PubChem CID175673398
Molecular FormulaC18H32N12O7P2
Molecular Weight590.48 g/mol
Exact Mass590.20
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N.N
InChIInChI=1S/C18H26N10O7P2.2H3N/c1-11(3-27-7-25-13-15(19)21-5-23-17(13)27)33-9-36(29,30)35-37(31,32)10-34-12(2)4-28-8-26-14-16(20)22-6-24-18(14)28;;/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,29,30)(H,31,32)(H2,19,21,23)(H2,20,22,24);2*1H3/t11-,12-;;/m1../s1
InChIKeyLOQWINIAIUICHF-MBORUXJMSA-N
XLogP1.27
TPSA311.53 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.48
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxyphosphinic acid;azane
CID 171381468
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
CID 58115296
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid
CID 118214141
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
CID 153308824
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadecoxy)phosphinic acid;azane
CID 175774143
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane (CID 175673398) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N.N.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane?
The InChIKey is LOQWINIAIUICHF-MBORUXJMSA-N. The full InChI is InChI=1S/C18H26N10O7P2.2H3N/c1-11(3-27-7-25-13-15(19)21-5-23-17(13)27)33-9-36(29,30)35-37(31,32)10-34-12(2)4-28-8-26-14-16(20)22-6-24-18(14)28;;/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,29,30)(H,31,32)(H2,19,21,23)(H2,20,22,24);2*1H3/t11-,12-;;/m1../s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane has a molecular weight of 590.48 g/mol, XLogP of 1.27, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane is sourced from PubChem (CID 175673398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).