(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol

C16H26N5O6P — CID 87424362

IUPAC(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol
SMILESCC(C)OP(=O)(CO[C@H]1CO[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O)OC(C)C
InChIInChI=1S/C16H26N5O6P/c1-9(2)26-28(23,27-10(3)4)8-25-11-5-24-16(13(11)22)21-7-20-12-14(17)18-6-19-15(12)21/h6-7,9-11,13,16,22H,5,8H2,1-4H3,(H2,17,18,19)/t11-,13+,16+/m0/s1
InChIKeySRBUTLKTRXWRSG-NORZTCDRSA-N
MW415.39 g/mol
LogP1.68
Rot. Bonds8

About (2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol

(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol (PubChem CID 87424362) has the molecular formula C16H26N5O6P and a molecular weight of 415.39 g/mol. Its IUPAC name is (2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol
PubChem CID87424362
Molecular FormulaC16H26N5O6P
Molecular Weight415.39 g/mol
Exact Mass415.16
IUPAC Name(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol
SMILESCC(C)OP(=O)(CO[C@H]1CO[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O)OC(C)C
InChIInChI=1S/C16H26N5O6P/c1-9(2)26-28(23,27-10(3)4)8-25-11-5-24-16(13(11)22)21-7-20-12-14(17)18-6-19-15(12)21/h6-7,9-11,13,16,22H,5,8H2,1-4H3,(H2,17,18,19)/t11-,13+,16+/m0/s1
InChIKeySRBUTLKTRXWRSG-NORZTCDRSA-N
XLogP1.68
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 158496249
CID 158496249
[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 176592697
9-[(1S,3R)-3-[2-di(propan-2-yloxy)phosphorylethyl]cyclopentyl]purin-6-amine
CID 10475784
[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate
CID 69266663
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 10651235
disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol
CID 51051213
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
CID 66985221
[(2R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate
CID 67233006
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-2-methyloxolane-3,4-diol
CID 160504953
9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine
CID 90874712
[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 171428871

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol?
The IUPAC name of (2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol (CID 87424362) is (2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol?
The canonical SMILES for (2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol is CC(C)OP(=O)(CO[C@H]1CO[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O)OC(C)C.
What is the InChIKey of (2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol?
The InChIKey is SRBUTLKTRXWRSG-NORZTCDRSA-N. The full InChI is InChI=1S/C16H26N5O6P/c1-9(2)26-28(23,27-10(3)4)8-25-11-5-24-16(13(11)22)21-7-20-12-14(17)18-6-19-15(12)21/h6-7,9-11,13,16,22H,5,8H2,1-4H3,(H2,17,18,19)/t11-,13+,16+/m0/s1.
What are the key properties of (2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol?
(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol has a molecular weight of 415.39 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol is sourced from PubChem (CID 87424362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).