N-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide

C23H25N5O5 — CID 135960849

IUPACN-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(ncn2CC(C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)c(=O)[nH]1
InChIInChI=1S/C23H25N5O5/c1-11(9-28-10-24-19-20(28)26-23(25-13(3)29)27-21(19)30)14-4-5-15-7-16-18(33-17(15)8-14)6-12(2)32-22(16)31/h6-7,10-11,14,17H,4-5,8-9H2,1-3H3,(H2,25,26,27,29,30)/t11?,14-,17-/m0/s1
InChIKeyPCFAQSSIWKMLGT-ULQHUPADSA-N
MW451.48 g/mol
LogP2.62
Rot. Bonds4

About N-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide

N-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide (PubChem CID 135960849) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide
PubChem CID135960849
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC NameN-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(ncn2CC(C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)c(=O)[nH]1
InChIInChI=1S/C23H25N5O5/c1-11(9-28-10-24-19-20(28)26-23(25-13(3)29)27-21(19)30)14-4-5-15-7-16-18(33-17(15)8-14)6-12(2)32-22(16)31/h6-7,10-11,14,17H,4-5,8-9H2,1-3H3,(H2,25,26,27,29,30)/t11?,14-,17-/m0/s1
InChIKeyPCFAQSSIWKMLGT-ULQHUPADSA-N
XLogP2.62
TPSA132.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide?
The IUPAC name of N-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide (CID 135960849) is N-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide.
What is the SMILES notation for N-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide?
The canonical SMILES for N-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide is CC(=O)Nc1nc2c(ncn2CC(C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)c(=O)[nH]1.
What is the InChIKey of N-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide?
The InChIKey is PCFAQSSIWKMLGT-ULQHUPADSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-11(9-28-10-24-19-20(28)26-23(25-13(3)29)27-21(19)30)14-4-5-15-7-16-18(33-17(15)8-14)6-12(2)32-22(16)31/h6-7,10-11,14,17H,4-5,8-9H2,1-3H3,(H2,25,26,27,29,30)/t11?,14-,17-/m0/s1.
What are the key properties of N-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide?
N-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide has a molecular weight of 451.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-6-oxo-1H-purin-2-yl]acetamide is sourced from PubChem (CID 135960849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).