[(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium

C31H31N5O6P+ — CID 153285987

IUPAC[(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
SMILESCOC1[C@@H](CO[P+](=O)O)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H]1OC
InChIInChI=1S/C31H30N5O6P/c1-39-26-24(18-41-43(37)38)42-30(27(26)40-2)36-20-34-25-28(32-19-33-29(25)36)35-31(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24,26-27,30H,18H2,1-2H3,(H-,32,33,35,37,38)/p+1/t24-,26?,27+,30-/m1/s1
InChIKeyOVRJZPCYUBOFNT-DHEKLMLGSA-O
MW600.59 g/mol
LogP4.82
Rot. Bonds11

About [(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium

[(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 153285987) has the molecular formula C31H31N5O6P+ and a molecular weight of 600.59 g/mol. Its IUPAC name is [(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
PubChem CID153285987
Molecular FormulaC31H31N5O6P+
Molecular Weight600.59 g/mol
Exact Mass600.20
IUPAC Name[(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
SMILESCOC1[C@@H](CO[P+](=O)O)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H]1OC
InChIInChI=1S/C31H30N5O6P/c1-39-26-24(18-41-43(37)38)42-30(27(26)40-2)36-20-34-25-28(32-19-33-29(25)36)35-31(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24,26-27,30H,18H2,1-2H3,(H-,32,33,35,37,38)/p+1/t24-,26?,27+,30-/m1/s1
InChIKeyOVRJZPCYUBOFNT-DHEKLMLGSA-O
XLogP4.82
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.59
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 102187641
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine
CID 159359412
2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid
CID 172710212
[(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 174156874
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine;[(2R,3S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methanol;methane
CID 163747444
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol
CID 23257034
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 158524872
(2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 139886209
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium (CID 153285987) is [(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium is COC1[C@@H](CO[P+](=O)O)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H]1OC.
What is the InChIKey of [(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The InChIKey is OVRJZPCYUBOFNT-DHEKLMLGSA-O. The full InChI is InChI=1S/C31H30N5O6P/c1-39-26-24(18-41-43(37)38)42-30(27(26)40-2)36-20-34-25-28(32-19-33-29(25)36)35-31(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24,26-27,30H,18H2,1-2H3,(H-,32,33,35,37,38)/p+1/t24-,26?,27+,30-/m1/s1.
What are the key properties of [(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?
[(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 600.59 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 153285987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).