(5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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

C42H46N10O6 — CID 162075223

IUPAC(5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNc3ncnc4nc[nH]c34)C[C@@H]1O2.[H]/N=c1\ncn(CC(C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)c2nc[nH]c12
InChIInChI=1S/2C21H23N5O3/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;1-11(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/h5-6,9-11,13,16,22H,3-4,7-8H2,1-2H3,(H,23,24);5-6,9-11,13,16H,3-4,7-8H2,1-2H3,(H2,22,23,24,25,26)/b22-19-;/t2*11?,13-,16-/m00/s1
InChIKeyTXGKAKFZQJTHPM-XJYBMOEBSA-N
MW786.89 g/mol
LogP6.09
Rot. Bonds7

About (5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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

(5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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 162075223) has the molecular formula C42H46N10O6 and a molecular weight of 786.89 g/mol. Its IUPAC name is (5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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.

Molecular Properties

Compound Name(5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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 CID162075223
Molecular FormulaC42H46N10O6
Molecular Weight786.89 g/mol
Exact Mass786.36
IUPAC Name(5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNc3ncnc4nc[nH]c34)C[C@@H]1O2.[H]/N=c1\ncn(CC(C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)c2nc[nH]c12
InChIInChI=1S/2C21H23N5O3/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;1-11(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/h5-6,9-11,13,16,22H,3-4,7-8H2,1-2H3,(H,23,24);5-6,9-11,13,16H,3-4,7-8H2,1-2H3,(H2,22,23,24,25,26)/b22-19-;/t2*11?,13-,16-/m00/s1
InChIKeyTXGKAKFZQJTHPM-XJYBMOEBSA-N
XLogP6.09
TPSA215.72 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.89
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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?
The IUPAC name of (5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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 (CID 162075223) is (5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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.
What is the SMILES notation for (5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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?
The canonical SMILES for (5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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 is Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNc3ncnc4nc[nH]c34)C[C@@H]1O2.[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-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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?
The InChIKey is TXGKAKFZQJTHPM-XJYBMOEBSA-N. The full InChI is InChI=1S/2C21H23N5O3/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;1-11(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/h5-6,9-11,13,16,22H,3-4,7-8H2,1-2H3,(H,23,24);5-6,9-11,13,16H,3-4,7-8H2,1-2H3,(H2,22,23,24,25,26)/b22-19-;/t2*11?,13-,16-/m00/s1.
What are the key properties of (5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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?
(5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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 786.89 g/mol, XLogP of 6.09, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S)-7-[1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-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 is sourced from PubChem (CID 162075223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).