(1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol

C21H25N5O3 — CID 136859177

IUPAC(1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol
SMILES[H]/N=c1\ncn(C[C@H](C)[C@H]2CCC3=CC4=C(C=C(C)O[C@H]4O)O[C@H]3C2)c2nc[nH]c12
InChIInChI=1S/C21H25N5O3/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/h5-6,9-11,13,16,21-22,27H,3-4,7-8H2,1-2H3,(H,23,24)/b22-19-/t11-,13-,16-,21+/m0/s1
InChIKeyGOKGOJNFBVNBJT-YTBIRXOZSA-N
MW395.46 g/mol
LogP2.51
Rot. Bonds3

About (1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol

(1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol (PubChem CID 136859177) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol.

Molecular Properties

Compound Name(1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol
PubChem CID136859177
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name(1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol
SMILES[H]/N=c1\ncn(C[C@H](C)[C@H]2CCC3=CC4=C(C=C(C)O[C@H]4O)O[C@H]3C2)c2nc[nH]c12
InChIInChI=1S/C21H25N5O3/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/h5-6,9-11,13,16,21-22,27H,3-4,7-8H2,1-2H3,(H,23,24)/b22-19-/t11-,13-,16-,21+/m0/s1
InChIKeyGOKGOJNFBVNBJT-YTBIRXOZSA-N
XLogP2.51
TPSA109.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol?
The IUPAC name of (1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol (CID 136859177) is (1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol.
What is the SMILES notation for (1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol?
The canonical SMILES for (1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol is [H]/N=c1\ncn(C[C@H](C)[C@H]2CCC3=CC4=C(C=C(C)O[C@H]4O)O[C@H]3C2)c2nc[nH]c12.
What is the InChIKey of (1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol?
The InChIKey is GOKGOJNFBVNBJT-YTBIRXOZSA-N. The full InChI is InChI=1S/C21H25N5O3/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/h5-6,9-11,13,16,21-22,27H,3-4,7-8H2,1-2H3,(H,23,24)/b22-19-/t11-,13-,16-,21+/m0/s1.
What are the key properties of (1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol?
(1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol has a molecular weight of 395.46 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aS,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol is sourced from PubChem (CID 136859177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).