[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate

C14H24N6O5 — CID 126501371

IUPAC[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CN2C(N)=N[C@@H](CO)[C@@H]3N=C(N)N[C@@]32C1(O)O
InChIInChI=1S/C14H24N6O5/c1-12(2,3)9(22)25-7-4-20-11(16)17-6(5-21)8-13(20,14(7,23)24)19-10(15)18-8/h6-8,21,23-24H,4-5H2,1-3H3,(H2,16,17)(H3,15,18,19)/t6-,7-,8-,13-/m0/s1
InChIKeyRERDHDNVRNEZHR-NDPIOBCDSA-N
MW356.38 g/mol
LogP-3.39
Rot. Bonds2

About [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate

[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate (PubChem CID 126501371) has the molecular formula C14H24N6O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate
PubChem CID126501371
Molecular FormulaC14H24N6O5
Molecular Weight356.38 g/mol
Exact Mass356.18
IUPAC Name[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CN2C(N)=N[C@@H](CO)[C@@H]3N=C(N)N[C@@]32C1(O)O
InChIInChI=1S/C14H24N6O5/c1-12(2,3)9(22)25-7-4-20-11(16)17-6(5-21)8-13(20,14(7,23)24)19-10(15)18-8/h6-8,21,23-24H,4-5H2,1-3H3,(H2,16,17)(H3,15,18,19)/t6-,7-,8-,13-/m0/s1
InChIKeyRERDHDNVRNEZHR-NDPIOBCDSA-N
XLogP-3.39
TPSA179.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500356.38
LogP ≤ 5-3.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate (CID 126501371) is [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1CN2C(N)=N[C@@H](CO)[C@@H]3N=C(N)N[C@@]32C1(O)O.
What is the InChIKey of [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate?
The InChIKey is RERDHDNVRNEZHR-NDPIOBCDSA-N. The full InChI is InChI=1S/C14H24N6O5/c1-12(2,3)9(22)25-7-4-20-11(16)17-6(5-21)8-13(20,14(7,23)24)19-10(15)18-8/h6-8,21,23-24H,4-5H2,1-3H3,(H2,16,17)(H3,15,18,19)/t6-,7-,8-,13-/m0/s1.
What are the key properties of [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate?
[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate has a molecular weight of 356.38 g/mol, XLogP of -3.39, 2 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 126501371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).