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

C20H21N5O3 — CID 136962812

IUPAC(7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILES[H]/N=c1\ncn(CC(C)[C@H]2CCC3=Cc4c(ccoc4=O)OC3C2)c2nc[nH]c12
InChIInChI=1S/C20H21N5O3/c1-11(8-25-10-24-18(21)17-19(25)23-9-22-17)12-2-3-13-6-14-15(28-16(13)7-12)4-5-27-20(14)26/h4-6,9-12,16,21H,2-3,7-8H2,1H3,(H,22,23)/b21-18-/t11?,12-,16?/m0/s1
InChIKeyGGDNMAHPOWDYIC-ZGHYDMRUSA-N
MW379.42 g/mol
LogP2.47
Rot. Bonds3

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

(7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 136962812) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is (7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.

Molecular Properties

Compound Name(7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID136962812
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name(7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILES[H]/N=c1\ncn(CC(C)[C@H]2CCC3=Cc4c(ccoc4=O)OC3C2)c2nc[nH]c12
InChIInChI=1S/C20H21N5O3/c1-11(8-25-10-24-18(21)17-19(25)23-9-22-17)12-2-3-13-6-14-15(28-16(13)7-12)4-5-27-20(14)26/h4-6,9-12,16,21H,2-3,7-8H2,1H3,(H,22,23)/b21-18-/t11?,12-,16?/m0/s1
InChIKeyGGDNMAHPOWDYIC-ZGHYDMRUSA-N
XLogP2.47
TPSA109.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The IUPAC name of (7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 136962812) is (7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.
What is the SMILES notation for (7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The canonical SMILES for (7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is [H]/N=c1\ncn(CC(C)[C@H]2CCC3=Cc4c(ccoc4=O)OC3C2)c2nc[nH]c12.
What is the InChIKey of (7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is GGDNMAHPOWDYIC-ZGHYDMRUSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-11(8-25-10-24-18(21)17-19(25)23-9-22-17)12-2-3-13-6-14-15(28-16(13)7-12)4-5-27-20(14)26/h4-6,9-12,16,21H,2-3,7-8H2,1H3,(H,22,23)/b21-18-/t11?,12-,16?/m0/s1.
What are the key properties of (7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 379.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 136962812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).