(2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C29H42ClN5O9 — CID 170719092

IUPAC(2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC#CCOCCOCCOCCOCCOC1CCC2(CC1)CN(c1nc(Cl)nc3c1cnn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIInChI=1S/C29H42ClN5O9/c1-2-7-39-8-9-40-10-11-41-12-13-42-14-15-43-20-3-5-29(6-4-20)18-34(19-29)25-21-16-31-35(26(21)33-28(30)32-25)27-24(38)23(37)22(17-36)44-27/h1,16,20,22-24,27,36-38H,3-15,17-19H2/t22-,23-,24-,27-/m1/s1
InChIKeyAJSZHYOOANILTN-ANNHOSHMSA-N
MW640.13 g/mol
LogP0.56
Rot. Bonds17

About (2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 170719092) has the molecular formula C29H42ClN5O9 and a molecular weight of 640.13 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID170719092
Molecular FormulaC29H42ClN5O9
Molecular Weight640.13 g/mol
Exact Mass639.27
IUPAC Name(2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC#CCOCCOCCOCCOCCOC1CCC2(CC1)CN(c1nc(Cl)nc3c1cnn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIInChI=1S/C29H42ClN5O9/c1-2-7-39-8-9-40-10-11-41-12-13-42-14-15-43-20-3-5-29(6-4-20)18-34(19-29)25-21-16-31-35(26(21)33-28(30)32-25)27-24(38)23(37)22(17-36)44-27/h1,16,20,22-24,27,36-38H,3-15,17-19H2/t22-,23-,24-,27-/m1/s1
InChIKeyAJSZHYOOANILTN-ANNHOSHMSA-N
XLogP0.56
TPSA162.91 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.13
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 170719092) is (2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is C#CCOCCOCCOCCOCCOC1CCC2(CC1)CN(c1nc(Cl)nc3c1cnn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is AJSZHYOOANILTN-ANNHOSHMSA-N. The full InChI is InChI=1S/C29H42ClN5O9/c1-2-7-39-8-9-40-10-11-41-12-13-42-14-15-43-20-3-5-29(6-4-20)18-34(19-29)25-21-16-31-35(26(21)33-28(30)32-25)27-24(38)23(37)22(17-36)44-27/h1,16,20,22-24,27,36-38H,3-15,17-19H2/t22-,23-,24-,27-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 640.13 g/mol, XLogP of 0.56, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 170719092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).