N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide

C20H28N8O2 — CID 166933886

About N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide

N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide (PubChem CID 166933886) has the molecular formula C20H28N8O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide
• PubChem CID: 166933886
• Molecular Formula: C20H28N8O2
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.23
• IUPAC Name: N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide
• SMILES: C[C@@]1(O)C(NC(=O)c2cccc3c2CCC3)CN2C(N)=N[C@@H](CN)C3N=C(N)N[C@@]321
• InChI: InChI=1S/C20H28N8O2/c1-19(30)14(25-16(29)12-7-3-5-10-4-2-6-11(10)12)9-28-18(23)24-13(8-21)15-20(19,28)27-17(22)26-15/h3,5,7,13-15,30H,2,4,6,8-9,21H2,1H3,(H2,23,24)(H,25,29)(H3,22,26,27)/t13-,14?,15?,19+,20-/m0/s1
• InChIKey: SXIBLLKUTRBJIM-OTKZCGRWSA-N
• XLogP: -2.02
• TPSA: 167.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.50
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide?

The IUPAC name of N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide (CID 166933886) is N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide.

What is the SMILES notation for N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide?

The canonical SMILES for N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide is C[C@@]1(O)C(NC(=O)c2cccc3c2CCC3)CN2C(N)=N[C@@H](CN)C3N=C(N)N[C@@]321.

What is the InChIKey of N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide?

The InChIKey is SXIBLLKUTRBJIM-OTKZCGRWSA-N. The full InChI is InChI=1S/C20H28N8O2/c1-19(30)14(25-16(29)12-7-3-5-10-4-2-6-11(10)12)9-28-18(23)24-13(8-21)15-20(19,28)27-17(22)26-15/h3,5,7,13-15,30H,2,4,6,8-9,21H2,1H3,(H2,23,24)(H,25,29)(H3,22,26,27)/t13-,14?,15?,19+,20-/m0/s1.

What are the key properties of N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide?

N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide has a molecular weight of 412.50 g/mol, XLogP of -2.02, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide is sourced from PubChem (CID 166933886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).