[(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

C14H25N7O8 — CID 45055422

IUPAC[(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
SMILESCC(=O)O.CC(=O)O.NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23NC(N)=N[C@@H]13
InChIInChI=1S/C10H17N7O4.2C2H4O2/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6;2*1-2(3)4/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16);2*1H3,(H,3,4)/t4-,5-,10-;;/m0../s1
InChIKeyATZFJZKIYFVCKU-UIPPETONSA-N
MW419.40 g/mol
LogP-3.67
Rot. Bonds2

About [(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

[(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 (PubChem CID 45055422) has the molecular formula C14H25N7O8 and a molecular weight of 419.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID45055422
Molecular FormulaC14H25N7O8
Molecular Weight419.40 g/mol
Exact Mass419.18
IUPAC Name[(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
SMILESCC(=O)O.CC(=O)O.NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23NC(N)=N[C@@H]13
InChIInChI=1S/C10H17N7O4.2C2H4O2/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6;2*1-2(3)4/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16);2*1H3,(H,3,4)/t4-,5-,10-;;/m0../s1
InChIKeyATZFJZKIYFVCKU-UIPPETONSA-N
XLogP-3.67
TPSA259.41 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500419.40
LogP ≤ 5-3.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid
CID 57353668
[(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,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-hexylcarbamate
CID 118485963
1-[[(4S,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
CID 166717343
1-[[(4S,10aR)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
CID 146530662
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride
CID 137199647
[(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid)
CID 135900254
[(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
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O.CC(=O)O.NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23NC(N)=N[C@@H]13.
What is the InChIKey of [(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?
The InChIKey is ATZFJZKIYFVCKU-UIPPETONSA-N. The full InChI is InChI=1S/C10H17N7O4.2C2H4O2/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6;2*1-2(3)4/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16);2*1H3,(H,3,4)/t4-,5-,10-;;/m0../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 419.40 g/mol, XLogP of -3.67, 2 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 45055422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).