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

C26H40N9O5+ — CID 162694147

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

N-[(3aS,4S)-2,6-diamino-4-[(diethylcarbamoylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 162694147) has the molecular formula C26H40N9O5+ and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[(3aS,4S)-2,6-diamino-4-[(diethylcarbamoylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S)-2,6-diamino-4-[(diethylcarbamoylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• PubChem CID: 162694147
• Molecular Formula: C26H40N9O5+
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.31
• IUPAC Name: N-[(3aS,4S)-2,6-diamino-4-[(diethylcarbamoylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• SMILES: CCN(CC)C(=O)NC[C@@H]1N=C(N)N2CC(NC(=O)c3cccc4c3OCCC4(C)C)C(O)(O)C23NC(N)=[NH+]C13
• InChI: InChI=1S/C26H39N9O5/c1-5-34(6-2)23(37)29-12-16-19-25(33-21(27)32-19)26(38,39)17(13-35(25)22(28)30-16)31-20(36)14-8-7-9-15-18(14)40-11-10-24(15,3)4/h7-9,16-17,19,38-39H,5-6,10-13H2,1-4H3,(H2,28,30)(H,29,37)(H,31,36)(H3,27,32,33)/p+1/t16-,17?,19?,25?/m0/s1
• InChIKey: VDVGFUSEHZDILB-RQYUJDEPSA-O
• XLogP: -3.35
• TPSA: 204.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[(3aS,4S)-2,6-diamino-4-[(diethylcarbamoylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The IUPAC name of N-[(3aS,4S)-2,6-diamino-4-[(diethylcarbamoylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 162694147) is N-[(3aS,4S)-2,6-diamino-4-[(diethylcarbamoylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

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

The canonical SMILES for N-[(3aS,4S)-2,6-diamino-4-[(diethylcarbamoylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is CCN(CC)C(=O)NC[C@@H]1N=C(N)N2CC(NC(=O)c3cccc4c3OCCC4(C)C)C(O)(O)C23NC(N)=[NH+]C13.

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

The InChIKey is VDVGFUSEHZDILB-RQYUJDEPSA-O. The full InChI is InChI=1S/C26H39N9O5/c1-5-34(6-2)23(37)29-12-16-19-25(33-21(27)32-19)26(38,39)17(13-35(25)22(28)30-16)31-20(36)14-8-7-9-15-18(14)40-11-10-24(15,3)4/h7-9,16-17,19,38-39H,5-6,10-13H2,1-4H3,(H2,28,30)(H,29,37)(H,31,36)(H3,27,32,33)/p+1/t16-,17?,19?,25?/m0/s1.

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

N-[(3aS,4S)-2,6-diamino-4-[(diethylcarbamoylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide has a molecular weight of 558.66 g/mol, XLogP of -3.35, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S)-2,6-diamino-4-[(diethylcarbamoylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 162694147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).