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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

C25H32N8O6 — CID 153469555

IUPACN-[(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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
SMILESCC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CN5C(=O)CCC5=O)[C@@H]5N=C(N)N[C@@]54C3(O)O)cccc21
InChIInChI=1S/C25H32N8O6/c1-23(2)8-9-39-18-12(4-3-5-13(18)23)20(36)29-15-11-33-22(27)28-14(10-32-16(34)6-7-17(32)35)19-24(33,25(15,37)38)31-21(26)30-19/h3-5,14-15,19,37-38H,6-11H2,1-2H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t14-,15-,19-,24-/m0/s1
InChIKeyJVHULALUEWCDKJ-GKEROPHJSA-N
MW540.58 g/mol
LogP-2.33
Rot. Bonds4

About 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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 153469555) has the molecular formula C25H32N8O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is 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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

Compound NameN-[(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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
PubChem CID153469555
Molecular FormulaC25H32N8O6
Molecular Weight540.58 g/mol
Exact Mass540.24
IUPAC NameN-[(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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
SMILESCC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CN5C(=O)CCC5=O)[C@@H]5N=C(N)N[C@@]54C3(O)O)cccc21
InChIInChI=1S/C25H32N8O6/c1-23(2)8-9-39-18-12(4-3-5-13(18)23)20(36)29-15-11-33-22(27)28-14(10-32-16(34)6-7-17(32)35)19-24(33,25(15,37)38)31-21(26)30-19/h3-5,14-15,19,37-38H,6-11H2,1-2H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t14-,15-,19-,24-/m0/s1
InChIKeyJVHULALUEWCDKJ-GKEROPHJSA-N
XLogP-2.33
TPSA208.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 5-2.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The IUPAC name of 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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 153469555) is 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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.
What is the SMILES notation for 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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The canonical SMILES for 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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CN5C(=O)CCC5=O)[C@@H]5N=C(N)N[C@@]54C3(O)O)cccc21.
What is the InChIKey of 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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The InChIKey is JVHULALUEWCDKJ-GKEROPHJSA-N. The full InChI is InChI=1S/C25H32N8O6/c1-23(2)8-9-39-18-12(4-3-5-13(18)23)20(36)29-15-11-33-22(27)28-14(10-32-16(34)6-7-17(32)35)19-24(33,25(15,37)38)31-21(26)30-19/h3-5,14-15,19,37-38H,6-11H2,1-2H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t14-,15-,19-,24-/m0/s1.
What are the key properties of 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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide has a molecular weight of 540.58 g/mol, XLogP of -2.33, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 153469555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).