2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol

C67H71Cl5FN23O18S — CID 159863906

About 2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol

2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol (PubChem CID 159863906) has the molecular formula C67H71Cl5FN23O18S and a molecular weight of 1714.78 g/mol. Its IUPAC name is 2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol.

Molecular Properties

• Compound Name: 2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol
• PubChem CID: 159863906
• Molecular Formula: C67H71Cl5FN23O18S
• Molecular Weight: 1714.78 g/mol
• Exact Mass: 1711.35
• IUPAC Name: 2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol
• SMILES: CC#CC1(Cl)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(=O)[nH]c(N)nc21.CC#CC1(Cl)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.CC#CC1(Cl)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CC#CC1(Cl)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=S)nc(N)[nH]c21.CC#CC1(Cl)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2cnc(N)nc21
• InChI: InChI=1S/C14H14ClFN4O4.C14H15ClN4O4.C13H14ClN5O4.C13H14ClN5O3S.C13H14ClN5O3/c1-2-3-14(15)9(22)7(5-21)24-12(14)20-4-6(16)8-10(20)18-13(17)19-11(8)23;1-2-4-14(15)9(21)8(6-20)23-12(14)19-5-3-7-10(19)17-13(16)18-11(7)22;1-2-3-13(14)8(21)6(4-20)23-11(13)19-5-16-7-9(19)17-12(15)18-10(7)22;1-2-3-13(14)8(21)6(4-20)22-11(13)19-5-16-7-9(19)17-12(15)18-10(7)23;1-2-3-13(14)9(21)8(5-20)22-11(13)19-6-17-7-4-16-12(15)18-10(7)19/h4,7,9,12,21-22H,5H2,1H3,(H3,17,18,19,23);3,5,8-9,12,20-21H,6H2,1H3,(H3,16,17,18,22);5-6,8,11,20-21H,4H2,1H3,(H3,15,17,18,22);5-6,8,11,20-21H,4H2,1H3,(H3,15,17,18,23);4,6,8-9,11,20-21H,5H2,1H3,(H2,15,16,18)/t7-,9+,12-,14?;8-,9+,12-,14?;2*6-,8+,11-,13?;8-,9+,11-,13?/m11111/s1
• InChIKey: NRMLTKDGTUDOPF-SSDITZGCSA-N
• XLogP: -1.81
• TPSA: 633.58 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 38
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1714.78
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol?

The IUPAC name of 2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol (CID 159863906) is 2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol.

What is the SMILES notation for 2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol?

The canonical SMILES for 2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol is CC#CC1(Cl)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(=O)[nH]c(N)nc21.CC#CC1(Cl)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.CC#CC1(Cl)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CC#CC1(Cl)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=S)nc(N)[nH]c21.CC#CC1(Cl)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2cnc(N)nc21.

What is the InChIKey of 2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol?

The InChIKey is NRMLTKDGTUDOPF-SSDITZGCSA-N. The full InChI is InChI=1S/C14H14ClFN4O4.C14H15ClN4O4.C13H14ClN5O4.C13H14ClN5O3S.C13H14ClN5O3/c1-2-3-14(15)9(22)7(5-21)24-12(14)20-4-6(16)8-10(20)18-13(17)19-11(8)23;1-2-4-14(15)9(21)8(6-20)23-12(14)19-5-3-7-10(19)17-13(16)18-11(7)22;1-2-3-13(14)8(21)6(4-20)23-11(13)19-5-16-7-9(19)17-12(15)18-10(7)22;1-2-3-13(14)8(21)6(4-20)22-11(13)19-5-16-7-9(19)17-12(15)18-10(7)23;1-2-3-13(14)9(21)8(5-20)22-11(13)19-6-17-7-4-16-12(15)18-10(7)19/h4,7,9,12,21-22H,5H2,1H3,(H3,17,18,19,23);3,5,8-9,12,20-21H,6H2,1H3,(H3,16,17,18,22);5-6,8,11,20-21H,4H2,1H3,(H3,15,17,18,22);5-6,8,11,20-21H,4H2,1H3,(H3,15,17,18,23);4,6,8-9,11,20-21H,5H2,1H3,(H2,15,16,18)/t7-,9+,12-,14?;8-,9+,12-,14?;2*6-,8+,11-,13?;8-,9+,11-,13?/m11111/s1.

What are the key properties of 2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol?

2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol has a molecular weight of 1714.78 g/mol, XLogP of -1.81, 10 rotatable bonds, 19 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol is sourced from PubChem (CID 159863906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).