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

C21H23N5O3 — CID 10949243

IUPAC(5aS,7S)-7-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)Cn3cnc4c(N)ncnc43)C[C@@H]1O2
InChIInChI=1S/C21H23N5O3/c1-11(8-26-10-25-18-19(22)23-9-24-20(18)26)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)/t11?,13-,16-/m0/s1
InChIKeyKLDTZXDMVHXKIB-DKGPUHFJSA-N
MW393.45 g/mol
LogP2.95
Rot. Bonds3

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

(5aS,7S)-7-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 10949243) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (5aS,7S)-7-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.

Molecular Properties

Compound Name(5aS,7S)-7-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID10949243
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(5aS,7S)-7-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)Cn3cnc4c(N)ncnc43)C[C@@H]1O2
InChIInChI=1S/C21H23N5O3/c1-11(8-26-10-25-18-19(22)23-9-24-20(18)26)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)/t11?,13-,16-/m0/s1
InChIKeyKLDTZXDMVHXKIB-DKGPUHFJSA-N
XLogP2.95
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5aS,7S)-7-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-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)-7-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The IUPAC name of (5aS,7S)-7-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 10949243) is (5aS,7S)-7-[1-(6-aminopurin-9-yl)propan-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-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The canonical SMILES for (5aS,7S)-7-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)Cn3cnc4c(N)ncnc43)C[C@@H]1O2.
What is the InChIKey of (5aS,7S)-7-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is KLDTZXDMVHXKIB-DKGPUHFJSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-11(8-26-10-25-18-19(22)23-9-24-20(18)26)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)/t11?,13-,16-/m0/s1.
What are the key properties of (5aS,7S)-7-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(5aS,7S)-7-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 393.45 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S)-7-[1-(6-aminopurin-9-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 10949243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).