benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate

C27H25N5O10 — CID 15215829

IUPACbenzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncn2c(=O)cc(C(=O)OCc4ccccc4)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H25N5O10/c1-14(33)38-11-19-22(40-15(2)34)23(41-16(3)35)26(42-19)32-12-28-21-24(32)29-13-31-20(36)9-18(30-25(21)31)27(37)39-10-17-7-5-4-6-8-17/h4-9,12-13,19,22-23,26H,10-11H2,1-3H3/t19-,22-,23-,26-/m1/s1
InChIKeyKDNRFSYHGXMLDM-VJUOEERUSA-N
MW579.52 g/mol
LogP1.12
Rot. Bonds8

About benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate

benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate (PubChem CID 15215829) has the molecular formula C27H25N5O10 and a molecular weight of 579.52 g/mol. Its IUPAC name is benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate
PubChem CID15215829
Molecular FormulaC27H25N5O10
Molecular Weight579.52 g/mol
Exact Mass579.16
IUPAC Namebenzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncn2c(=O)cc(C(=O)OCc4ccccc4)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H25N5O10/c1-14(33)38-11-19-22(40-15(2)34)23(41-16(3)35)26(42-19)32-12-28-21-24(32)29-13-31-20(36)9-18(30-25(21)31)27(37)39-10-17-7-5-4-6-8-17/h4-9,12-13,19,22-23,26H,10-11H2,1-3H3/t19-,22-,23-,26-/m1/s1
InChIKeyKDNRFSYHGXMLDM-VJUOEERUSA-N
XLogP1.12
TPSA179.51 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.52
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate with MolForge

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Related Compounds

benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11251010
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 15476653
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate
CID 71733571
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-iodo-[1,2,4]triazolo[3,4-f]purin-7-yl)oxolan-2-yl]methyl acetate
CID 10674084
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate?
The IUPAC name of benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate (CID 15215829) is benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate.
What is the SMILES notation for benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate?
The canonical SMILES for benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncn2c(=O)cc(C(=O)OCc4ccccc4)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate?
The InChIKey is KDNRFSYHGXMLDM-VJUOEERUSA-N. The full InChI is InChI=1S/C27H25N5O10/c1-14(33)38-11-19-22(40-15(2)34)23(41-16(3)35)26(42-19)32-12-28-21-24(32)29-13-31-20(36)9-18(30-25(21)31)27(37)39-10-17-7-5-4-6-8-17/h4-9,12-13,19,22-23,26H,10-11H2,1-3H3/t19-,22-,23-,26-/m1/s1.
What are the key properties of benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate?
benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate has a molecular weight of 579.52 g/mol, XLogP of 1.12, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate is sourced from PubChem (CID 15215829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).