(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol

C21H25ClN10O8 — CID 154422167

About (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 154422167) has the molecular formula C21H25ClN10O8 and a molecular weight of 580.95 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 154422167
• Molecular Formula: C21H25ClN10O8
• Molecular Weight: 580.95 g/mol
• Exact Mass: 580.15
• IUPAC Name: (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1ncnc2c1ncn2[C@]1(C(Cl)[C@@]2(n3cnc4c(N)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H25ClN10O8/c22-19(20(13(37)11(35)7(1-33)39-20)31-5-29-9-15(23)25-3-27-17(9)31)21(14(38)12(36)8(2-34)40-21)32-6-30-10-16(24)26-4-28-18(10)32/h3-8,11-14,19,33-38H,1-2H2,(H2,23,25,27)(H2,24,26,28)/t7-,8-,11-,12-,13-,14-,20+,21+/m1/s1
• InChIKey: XRPNTXCDWOVTDB-CTBCVTHFSA-N
• XLogP: -4.03
• TPSA: 279.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.95
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 154422167) is (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@]1(C(Cl)[C@@]2(n3cnc4c(N)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is XRPNTXCDWOVTDB-CTBCVTHFSA-N. The full InChI is InChI=1S/C21H25ClN10O8/c22-19(20(13(37)11(35)7(1-33)39-20)31-5-29-9-15(23)25-3-27-17(9)31)21(14(38)12(36)8(2-34)40-21)32-6-30-10-16(24)26-4-28-18(10)32/h3-8,11-14,19,33-38H,1-2H2,(H2,23,25,27)(H2,24,26,28)/t7-,8-,11-,12-,13-,14-,20+,21+/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 580.95 g/mol, XLogP of -4.03, 6 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 154422167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).