[(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine

C16H30N7O7P — CID 50916476

IUPAC[(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H15N6O7P.C6H15N/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21;1-4-7(5-2)6-3/h2-3,5-6,9,17-18H,1H2,(H2,12,15)(H2,11,13,14)(H2,19,20,21);4-6H2,1-3H3/t3-,5-,6-,9-;/m1./s1
InChIKeyUVHOXRPTDQLIPY-GWTDSMLYSA-N
MW463.43 g/mol
LogP-0.93
Rot. Bonds7

About [(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine

[(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine (PubChem CID 50916476) has the molecular formula C16H30N7O7P and a molecular weight of 463.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine
PubChem CID50916476
Molecular FormulaC16H30N7O7P
Molecular Weight463.43 g/mol
Exact Mass463.19
IUPAC Name[(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H15N6O7P.C6H15N/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21;1-4-7(5-2)6-3/h2-3,5-6,9,17-18H,1H2,(H2,12,15)(H2,11,13,14)(H2,19,20,21);4-6H2,1-3H3/t3-,5-,6-,9-;/m1./s1
InChIKeyUVHOXRPTDQLIPY-GWTDSMLYSA-N
XLogP-0.93
TPSA215.33 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500463.43
LogP ≤ 5-0.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 50916646
[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875021
[(2R,3S,4R,5R)-5-(6-amino-8-butoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10716945
[(2R,3S,4R,5R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 73355991
[5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 78065510
[(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
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 46873840
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
[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 46216767

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine?
The IUPAC name of [(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine (CID 50916476) is [(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine is CCN(CC)CC.Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine?
The InChIKey is UVHOXRPTDQLIPY-GWTDSMLYSA-N. The full InChI is InChI=1S/C10H15N6O7P.C6H15N/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21;1-4-7(5-2)6-3/h2-3,5-6,9,17-18H,1H2,(H2,12,15)(H2,11,13,14)(H2,19,20,21);4-6H2,1-3H3/t3-,5-,6-,9-;/m1./s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine?
[(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine has a molecular weight of 463.43 g/mol, XLogP of -0.93, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine is sourced from PubChem (CID 50916476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).