[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate

C25H27FN8O7 — CID 68851577

IUPAC[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(F)cc1)Oc1cnn(-c2nc(N[C@@H]3CCOC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C25H27FN8O7/c26-14-3-1-13(2-4-14)7-27-25(38)40-16-8-29-34(9-16)24-31-21(30-15-5-6-39-11-15)18-22(32-24)33(12-28-18)23-20(37)19(36)17(10-35)41-23/h1-4,8-9,12,15,17,19-20,23,35-37H,5-7,10-11H2,(H,27,38)(H,30,31,32)/t15-,17-,19-,20-,23-/m1/s1
InChIKeyLCYGPTMXTCDOFS-XDVJFCRTSA-N
MW570.54 g/mol
LogP0.25
Rot. Bonds8

About [1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate

[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 68851577) has the molecular formula C25H27FN8O7 and a molecular weight of 570.54 g/mol. Its IUPAC name is [1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate
PubChem CID68851577
Molecular FormulaC25H27FN8O7
Molecular Weight570.54 g/mol
Exact Mass570.20
IUPAC Name[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(F)cc1)Oc1cnn(-c2nc(N[C@@H]3CCOC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C25H27FN8O7/c26-14-3-1-13(2-4-14)7-27-25(38)40-16-8-29-34(9-16)24-31-21(30-15-5-6-39-11-15)18-22(32-24)33(12-28-18)23-20(37)19(36)17(10-35)41-23/h1-4,8-9,12,15,17,19-20,23,35-37H,5-7,10-11H2,(H,27,38)(H,30,31,32)/t15-,17-,19-,20-,23-/m1/s1
InChIKeyLCYGPTMXTCDOFS-XDVJFCRTSA-N
XLogP0.25
TPSA190.93 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze [1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate with MolForge

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Related Compounds

6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid
CID 68850734
N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide
CID 91297534
1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid
CID 69324896
methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate
CID 69287493
ethyl 3-[1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]prop-2-enoate
CID 91219451
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide
CID 87767360
(2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 69467061
ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
CID 11978420
[(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol
CID 143334721
1-[6-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-[(4-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 59108295
N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide
CID 87600092

Frequently Asked Questions

What is the IUPAC name of [1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of [1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate (CID 68851577) is [1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate is O=C(NCc1ccc(F)cc1)Oc1cnn(-c2nc(N[C@@H]3CCOC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.
What is the InChIKey of [1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is LCYGPTMXTCDOFS-XDVJFCRTSA-N. The full InChI is InChI=1S/C25H27FN8O7/c26-14-3-1-13(2-4-14)7-27-25(38)40-16-8-29-34(9-16)24-31-21(30-15-5-6-39-11-15)18-22(32-24)33(12-28-18)23-20(37)19(36)17(10-35)41-23/h1-4,8-9,12,15,17,19-20,23,35-37H,5-7,10-11H2,(H,27,38)(H,30,31,32)/t15-,17-,19-,20-,23-/m1/s1.
What are the key properties of [1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate?
[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 570.54 g/mol, XLogP of 0.25, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 68851577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).