[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate

C27H29N5O7 — CID 126561949

IUPAC[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@@H](C)C(=O)OC[C@H]3O[C@@H](n4cc(C(N)=O)c5c(N)nc(C)nc54)[C@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C27H29N5O7/c1-12(14-4-5-16-9-17(37-3)7-6-15(16)8-14)27(36)38-11-19-21(33)22(34)26(39-19)32-10-18(24(29)35)20-23(28)30-13(2)31-25(20)32/h4-10,12,19,21-22,26,33-34H,11H2,1-3H3,(H2,29,35)(H2,28,30,31)/t12-,19-,21-,22-,26-/m1/s1
InChIKeyDCHHVPFCMYZIMA-RLKJGWHUSA-N
MW535.56 g/mol
LogP1.55
Rot. Bonds7

About [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate

[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 126561949) has the molecular formula C27H29N5O7 and a molecular weight of 535.56 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID126561949
Molecular FormulaC27H29N5O7
Molecular Weight535.56 g/mol
Exact Mass535.21
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@@H](C)C(=O)OC[C@H]3O[C@@H](n4cc(C(N)=O)c5c(N)nc(C)nc54)[C@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C27H29N5O7/c1-12(14-4-5-16-9-17(37-3)7-6-15(16)8-14)27(36)38-11-19-21(33)22(34)26(39-19)32-10-18(24(29)35)20-23(28)30-13(2)31-25(20)32/h4-10,12,19,21-22,26,33-34H,11H2,1-3H3,(H2,29,35)(H2,28,30,31)/t12-,19-,21-,22-,26-/m1/s1
InChIKeyDCHHVPFCMYZIMA-RLKJGWHUSA-N
XLogP1.55
TPSA185.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate with MolForge

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Related Compounds

[(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 126564466
4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126578511
[5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-deuterio-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate
CID 126578495
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxymethyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126578503
[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 23277003
[(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 126561679
[4-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl]cyclohexyl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 164936733
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 134823789
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyoxane-2-carboxylic acid
CID 101093070
methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate
CID 134823801
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 4773315
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid
CID 126564482

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 126561949) is [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@@H](C)C(=O)OC[C@H]3O[C@@H](n4cc(C(N)=O)c5c(N)nc(C)nc54)[C@H](O)[C@@H]3O)ccc2c1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is DCHHVPFCMYZIMA-RLKJGWHUSA-N. The full InChI is InChI=1S/C27H29N5O7/c1-12(14-4-5-16-9-17(37-3)7-6-15(16)8-14)27(36)38-11-19-21(33)22(34)26(39-19)32-10-18(24(29)35)20-23(28)30-13(2)31-25(20)32/h4-10,12,19,21-22,26,33-34H,11H2,1-3H3,(H2,29,35)(H2,28,30,31)/t12-,19-,21-,22-,26-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate?
[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 535.56 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 126561949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).