(5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

C21H21N5O3 — CID 135960848

IUPAC(5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILES[H]/N=c1\ncn(CC(=C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)c2nc[nH]c12
InChIInChI=1S/C21H21N5O3/c1-11(8-26-10-25-19(22)18-20(26)24-9-23-18)13-3-4-14-6-15-17(29-16(14)7-13)5-12(2)28-21(15)27/h5-6,9-10,13,16,22H,1,3-4,7-8H2,2H3,(H,23,24)/b22-19-/t13-,16-/m0/s1
InChIKeyXDHLXPDDDHIKEC-NTGQDFKTSA-N
MW391.43 g/mol
LogP2.70
Rot. Bonds3

About (5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

(5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 135960848) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.

Molecular Properties

Compound Name(5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID135960848
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name(5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILES[H]/N=c1\ncn(CC(=C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)c2nc[nH]c12
InChIInChI=1S/C21H21N5O3/c1-11(8-26-10-25-19(22)18-20(26)24-9-23-18)13-3-4-14-6-15-17(29-16(14)7-13)5-12(2)28-21(15)27/h5-6,9-10,13,16,22H,1,3-4,7-8H2,2H3,(H,23,24)/b22-19-/t13-,16-/m0/s1
InChIKeyXDHLXPDDDHIKEC-NTGQDFKTSA-N
XLogP2.70
TPSA109.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The IUPAC name of (5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 135960848) is (5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.
What is the SMILES notation for (5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The canonical SMILES for (5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is [H]/N=c1\ncn(CC(=C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)c2nc[nH]c12.
What is the InChIKey of (5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is XDHLXPDDDHIKEC-NTGQDFKTSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-11(8-26-10-25-19(22)18-20(26)24-9-23-18)13-3-4-14-6-15-17(29-16(14)7-13)5-12(2)28-21(15)27/h5-6,9-10,13,16,22H,1,3-4,7-8H2,2H3,(H,23,24)/b22-19-/t13-,16-/m0/s1.
What are the key properties of (5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 391.43 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S)-7-[3-(6-imino-7H-purin-3-yl)prop-1-en-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 135960848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).