2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid

C19H27N7O6 — CID 110158231

IUPAC2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
SMILESC[C@]1(O)COC2(CCN(C(=O)COCC(=O)O)CC2)C[C@@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C19H27N7O6/c1-18(30)9-32-19(2-4-25(5-3-19)12(27)7-31-8-13(28)29)6-11(18)26-10-22-14-15(20)23-17(21)24-16(14)26/h10-11,30H,2-9H2,1H3,(H,28,29)(H4,20,21,23,24)/t11-,18-/m0/s1
InChIKeyRLZODYGNOHXROC-VOJFVSQTSA-N
MW449.47 g/mol
LogP-0.83
Rot. Bonds5

About 2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid

2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid (PubChem CID 110158231) has the molecular formula C19H27N7O6 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
PubChem CID110158231
Molecular FormulaC19H27N7O6
Molecular Weight449.47 g/mol
Exact Mass449.20
IUPAC Name2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
SMILESC[C@]1(O)COC2(CCN(C(=O)COCC(=O)O)CC2)C[C@@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C19H27N7O6/c1-18(30)9-32-19(2-4-25(5-3-19)12(27)7-31-8-13(28)29)6-11(18)26-10-22-14-15(20)23-17(21)24-16(14)26/h10-11,30H,2-9H2,1H3,(H,28,29)(H4,20,21,23,24)/t11-,18-/m0/s1
InChIKeyRLZODYGNOHXROC-VOJFVSQTSA-N
XLogP-0.83
TPSA191.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid (CID 110158231) is 2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid is C[C@]1(O)COC2(CCN(C(=O)COCC(=O)O)CC2)C[C@@H]1n1cnc2c(N)nc(N)nc21.
What is the InChIKey of 2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid?
The InChIKey is RLZODYGNOHXROC-VOJFVSQTSA-N. The full InChI is InChI=1S/C19H27N7O6/c1-18(30)9-32-19(2-4-25(5-3-19)12(27)7-31-8-13(28)29)6-11(18)26-10-22-14-15(20)23-17(21)24-16(14)26/h10-11,30H,2-9H2,1H3,(H,28,29)(H4,20,21,23,24)/t11-,18-/m0/s1.
What are the key properties of 2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid?
2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid has a molecular weight of 449.47 g/mol, XLogP of -0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 110158231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).