1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea

C16H23N7O5 — CID 70012053

IUPAC1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@H]1O
InChIInChI=1S/C16H23N7O5/c1-17-16(26)18-4-9-11(24)12(25)15(28-9)23-7-21-10-13(19-6-20-14(10)23)22-8-2-3-27-5-8/h6-9,11-12,15,24-25H,2-5H2,1H3,(H2,17,18,26)(H,19,20,22)/t8-,9-,11+,12-,15-/m1/s1
InChIKeyMJNFPSYMFTWIEB-QLLAZOAUSA-N
MW393.40 g/mol
LogP-1.42
Rot. Bonds5

About 1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea

1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea (PubChem CID 70012053) has the molecular formula C16H23N7O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea
PubChem CID70012053
Molecular FormulaC16H23N7O5
Molecular Weight393.40 g/mol
Exact Mass393.18
IUPAC Name1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@H]1O
InChIInChI=1S/C16H23N7O5/c1-17-16(26)18-4-9-11(24)12(25)15(28-9)23-7-21-10-13(19-6-20-14(10)23)22-8-2-3-27-5-8/h6-9,11-12,15,24-25H,2-5H2,1H3,(H2,17,18,26)(H,19,20,22)/t8-,9-,11+,12-,15-/m1/s1
InChIKeyMJNFPSYMFTWIEB-QLLAZOAUSA-N
XLogP-1.42
TPSA155.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea with MolForge

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Related Compounds

[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
CID 59960646
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
CID 86590484
2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
CID 20592011
(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 59070007
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylaminomethyl)oxolane-3,4-diol
CID 71450934
(2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 69467061
[3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 157488141
ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate
CID 10141539
(2R,3R,4R,5R)-2-[(5-methyl-1,2-oxazol-3-yl)oxymethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 66696720
O-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-propan-2-ylcarbamothioate
CID 20592028
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclobutylcarbamothioate
CID 10204270

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea (CID 70012053) is 1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea is CNC(=O)NC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea?
The InChIKey is MJNFPSYMFTWIEB-QLLAZOAUSA-N. The full InChI is InChI=1S/C16H23N7O5/c1-17-16(26)18-4-9-11(24)12(25)15(28-9)23-7-21-10-13(19-6-20-14(10)23)22-8-2-3-27-5-8/h6-9,11-12,15,24-25H,2-5H2,1H3,(H2,17,18,26)(H,19,20,22)/t8-,9-,11+,12-,15-/m1/s1.
What are the key properties of 1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea?
1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea has a molecular weight of 393.40 g/mol, XLogP of -1.42, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea is sourced from PubChem (CID 70012053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).