N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

C21H30N8O4 — CID 166934243

About N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 166934243) has the molecular formula C21H30N8O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• PubChem CID: 166934243
• Molecular Formula: C21H30N8O4
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.24
• IUPAC Name: N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• SMILES: CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CN)C5N=C(N)N[C@]54C3(O)O)cccc21
• InChI: InChI=1S/C21H30N8O4/c1-19(2)6-7-33-14-10(4-3-5-11(14)19)16(30)26-13-9-29-18(24)25-12(8-22)15-20(29,21(13,31)32)28-17(23)27-15/h3-5,12-13,15,31-32H,6-9,22H2,1-2H3,(H2,24,25)(H,26,30)(H3,23,27,28)/t12-,13?,15?,20+/m0/s1
• InChIKey: JMYWBZGDQPZRAU-YTAVKBDXSA-N
• XLogP: -2.52
• TPSA: 196.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The IUPAC name of N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 166934243) is N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

What is the SMILES notation for N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The canonical SMILES for N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CN)C5N=C(N)N[C@]54C3(O)O)cccc21.

What is the InChIKey of N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The InChIKey is JMYWBZGDQPZRAU-YTAVKBDXSA-N. The full InChI is InChI=1S/C21H30N8O4/c1-19(2)6-7-33-14-10(4-3-5-11(14)19)16(30)26-13-9-29-18(24)25-12(8-22)15-20(29,21(13,31)32)28-17(23)27-15/h3-5,12-13,15,31-32H,6-9,22H2,1-2H3,(H2,24,25)(H,26,30)(H3,23,27,28)/t12-,13?,15?,20+/m0/s1.

What are the key properties of N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide has a molecular weight of 458.52 g/mol, XLogP of -2.52, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 166934243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).