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

C21H23N5O3 — CID 10927315

IUPAC(5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNc3ncnc4nc[nH]c34)C[C@@H]1O2
InChIInChI=1S/C21H23N5O3/c1-11(8-22-19-18-20(24-9-23-18)26-10-25-19)13-3-4-14-6-15-17(29-16(14)7-13)5-12(2)28-21(15)27/h5-6,9-11,13,16H,3-4,7-8H2,1-2H3,(H2,22,23,24,25,26)/t11?,13-,16-/m0/s1
InChIKeyJLBFKRZMIAREGV-DKGPUHFJSA-N
MW393.45 g/mol
LogP3.31
Rot. Bonds4

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

(5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 10927315) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.

Molecular Properties

Compound Name(5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID10927315
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNc3ncnc4nc[nH]c34)C[C@@H]1O2
InChIInChI=1S/C21H23N5O3/c1-11(8-22-19-18-20(24-9-23-18)26-10-25-19)13-3-4-14-6-15-17(29-16(14)7-13)5-12(2)28-21(15)27/h5-6,9-11,13,16H,3-4,7-8H2,1-2H3,(H2,22,23,24,25,26)/t11?,13-,16-/m0/s1
InChIKeyJLBFKRZMIAREGV-DKGPUHFJSA-N
XLogP3.31
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The IUPAC name of (5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 10927315) is (5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.
What is the SMILES notation for (5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The canonical SMILES for (5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNc3ncnc4nc[nH]c34)C[C@@H]1O2.
What is the InChIKey of (5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is JLBFKRZMIAREGV-DKGPUHFJSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-11(8-22-19-18-20(24-9-23-18)26-10-25-19)13-3-4-14-6-15-17(29-16(14)7-13)5-12(2)28-21(15)27/h5-6,9-11,13,16H,3-4,7-8H2,1-2H3,(H2,22,23,24,25,26)/t11?,13-,16-/m0/s1.
What are the key properties of (5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 393.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S)-3-methyl-7-[1-(7H-purin-6-ylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 10927315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).