[(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate

C12H15N7O6 — CID 154418775

IUPAC[(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate
SMILESNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC(N)=O
InChIInChI=1S/C12H15N7O6/c13-11(22)18-8-5-9(16-2-15-8)19(3-17-5)10-7(25-12(14)23)6(21)4(1-20)24-10/h2-4,6-7,10,20-21H,1H2,(H2,14,23)(H3,13,15,16,18,22)/t4-,6-,7-,10-/m1/s1
InChIKeyIWMIQQLTTFEDBC-KQYNXXCUSA-N
MW353.30 g/mol
LogP-1.97
Rot. Bonds4

About [(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate

[(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate (PubChem CID 154418775) has the molecular formula C12H15N7O6 and a molecular weight of 353.30 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate
PubChem CID154418775
Molecular FormulaC12H15N7O6
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Name[(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate
SMILESNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC(N)=O
InChIInChI=1S/C12H15N7O6/c13-11(22)18-8-5-9(16-2-15-8)19(3-17-5)10-7(25-12(14)23)6(21)4(1-20)24-10/h2-4,6-7,10,20-21H,1H2,(H2,14,23)(H3,13,15,16,18,22)/t4-,6-,7-,10-/m1/s1
InChIKeyIWMIQQLTTFEDBC-KQYNXXCUSA-N
XLogP-1.97
TPSA200.73 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
[(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate
CID 154418774
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate
CID 88615164
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 127260547
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate?
The IUPAC name of [(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate (CID 154418775) is [(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate is NC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC(N)=O.
What is the InChIKey of [(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate?
The InChIKey is IWMIQQLTTFEDBC-KQYNXXCUSA-N. The full InChI is InChI=1S/C12H15N7O6/c13-11(22)18-8-5-9(16-2-15-8)19(3-17-5)10-7(25-12(14)23)6(21)4(1-20)24-10/h2-4,6-7,10,20-21H,1H2,(H2,14,23)(H3,13,15,16,18,22)/t4-,6-,7-,10-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate?
[(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate has a molecular weight of 353.30 g/mol, XLogP of -1.97, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate is sourced from PubChem (CID 154418775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).