[(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate

C13H23N7O5 — CID 155260867

IUPAC[(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate
SMILESC[C@]1(O)CC(CCO)N2C(N)=N[C@@H](COC(N)=O)C3N=C(N)N(O)C321
InChIInChI=1S/C13H23N7O5/c1-12(23)4-6(2-3-21)19-9(14)17-7(5-25-11(16)22)8-13(12,19)20(24)10(15)18-8/h6-8,21,23-24H,2-5H2,1H3,(H2,14,17)(H2,15,18)(H2,16,22)/t6?,7-,8?,12-,13?/m0/s1
InChIKeyOONXEIWCBXVLFH-KKPRZKPQSA-N
MW357.37 g/mol
LogP-2.93
Rot. Bonds4

About [(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate

[(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate (PubChem CID 155260867) has the molecular formula C13H23N7O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is [(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate.

Molecular Properties

Compound Name[(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate
PubChem CID155260867
Molecular FormulaC13H23N7O5
Molecular Weight357.37 g/mol
Exact Mass357.18
IUPAC Name[(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate
SMILESC[C@]1(O)CC(CCO)N2C(N)=N[C@@H](COC(N)=O)C3N=C(N)N(O)C321
InChIInChI=1S/C13H23N7O5/c1-12(23)4-6(2-3-21)19-9(14)17-7(5-25-11(16)22)8-13(12,19)20(24)10(15)18-8/h6-8,21,23-24H,2-5H2,1H3,(H2,14,17)(H2,15,18)(H2,16,22)/t6?,7-,8?,12-,13?/m0/s1
InChIKeyOONXEIWCBXVLFH-KKPRZKPQSA-N
XLogP-2.93
TPSA196.25 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500357.37
LogP ≤ 5-2.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate with MolForge

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Related Compounds

[(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
CID 118441794
[(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate
CID 155260750
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
CID 126501354
[(6R,10S,11R,13R)-3,8-diamino-2-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,7,9-tetrazatetracyclo[7.4.0.01,5.011,13]trideca-3,7-dien-11-yl] sulfamate
CID 155260769
[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
CID 126501415
[(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
CID 71752159
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;acetic acid
CID 45055422
[(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-methoxysulfonyloxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
CID 126501358
[(3aR,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
CID 124514755
methyl 2-hydroxy-2-[(2R)-2-(2-hydroxyethyl)-4-oxoazetidin-1-yl]acetate
CID 54486261
(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
CID 126501422
[(4R,8S)-2,6-diamino-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate
CID 140769976

Frequently Asked Questions

What is the IUPAC name of [(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate?
The IUPAC name of [(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate (CID 155260867) is [(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate.
What is the SMILES notation for [(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate?
The canonical SMILES for [(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate is C[C@]1(O)CC(CCO)N2C(N)=N[C@@H](COC(N)=O)C3N=C(N)N(O)C321.
What is the InChIKey of [(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate?
The InChIKey is OONXEIWCBXVLFH-KKPRZKPQSA-N. The full InChI is InChI=1S/C13H23N7O5/c1-12(23)4-6(2-3-21)19-9(14)17-7(5-25-11(16)22)8-13(12,19)20(24)10(15)18-8/h6-8,21,23-24H,2-5H2,1H3,(H2,14,17)(H2,15,18)(H2,16,22)/t6?,7-,8?,12-,13?/m0/s1.
What are the key properties of [(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate?
[(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate has a molecular weight of 357.37 g/mol, XLogP of -2.93, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,10S)-2,6-diamino-1,10-dihydroxy-8-(2-hydroxyethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate is sourced from PubChem (CID 155260867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).