1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione

C13H19N7O4 — CID 166717426

IUPAC1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
SMILESNC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](O)[C@@H](O)C23N1
InChIInChI=1S/C13H19N7O4/c14-11-17-9-5(3-19-7(22)1-2-8(19)23)16-12(15)20-4-6(21)10(24)13(9,20)18-11/h5-6,9-10,21,24H,1-4H2,(H2,15,16)(H3,14,17,18)/t5-,6-,9?,10+,13?/m0/s1
InChIKeyPTAYWDIZMXKSCJ-IZXDOHTGSA-N
MW337.34 g/mol
LogP-4.15
Rot. Bonds2

About 1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione

1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 166717426) has the molecular formula C13H19N7O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
PubChem CID166717426
Molecular FormulaC13H19N7O4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC Name1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
SMILESNC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](O)[C@@H](O)C23N1
InChIInChI=1S/C13H19N7O4/c14-11-17-9-5(3-19-7(22)1-2-8(19)23)16-12(15)20-4-6(21)10(24)13(9,20)18-11/h5-6,9-10,21,24H,1-4H2,(H2,15,16)(H3,14,17,18)/t5-,6-,9?,10+,13?/m0/s1
InChIKeyPTAYWDIZMXKSCJ-IZXDOHTGSA-N
XLogP-4.15
TPSA169.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-4.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

1-[[(4S,9S,10S,10aS)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
CID 166717526
[(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate
CID 145288255
1-[[(3aS,4S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
CID 130335027
N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide
CID 145288238
2,3-dichloro-N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]benzamide
CID 166717395
4-amino-N-[(10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethyl)benzamide
CID 162609573
N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide
CID 166717475
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
1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
CID 166717356
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]acetamide
CID 130335139
[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] methanesulfonate
CID 130334937

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione (CID 166717426) is 1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione is NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](O)[C@@H](O)C23N1.
What is the InChIKey of 1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is PTAYWDIZMXKSCJ-IZXDOHTGSA-N. The full InChI is InChI=1S/C13H19N7O4/c14-11-17-9-5(3-19-7(22)1-2-8(19)23)16-12(15)20-4-6(21)10(24)13(9,20)18-11/h5-6,9-10,21,24H,1-4H2,(H2,15,16)(H3,14,17,18)/t5-,6-,9?,10+,13?/m0/s1.
What are the key properties of 1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione?
1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 337.34 g/mol, XLogP of -4.15, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S,9S,10S)-2,6-diamino-9,10-dihydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 166717426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).